Tropolone supplier | CasNO.533-75-5

Name
Tropolone
EINECS 208-577-2
CAS No. 533-75-5
Article Data50
CAS DataBase
Density 1.278 g/cm³
Solubility Soluble in water.
Melting Point 50-52 °C(lit.)
Formula C₇H₆O₂
Boiling Point 290.109 °C at 760 mmHg
Molecular Weight 122.123
Flash Point 121.974 °C
Transport Information
Appearance white to light yellow crystalline
Safety 22-24/25-26-36/37/39
Risk Codes 22-36/37/38-41
Molecular Structure
Hazard Symbols Xi
Synonyms Tropolone(8CI);2-Hydroxy-2,4,6-cycloheptatrien-1-one;2-Hydroxytropone;NSC 89303;Purpurocatechol;a-Tropolone;
PSA 37.30000
LogP 0.75240

Synthetic route

: 50904-09-1
2-<(-3-methyl-2-butenyl)oxy>tropone

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
In dimethyl sulfoxide at 180℃; for 0.5h;	96%

: 87563-17-5
2-(cycloheptyloxy)tropone

A: 628-92-2
Cycloheptene

B: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
In dimethylsulfoxide-d6 at 180℃; for 2h;	A 95% B n/a
In decalin at 180℃; for 2h;

: 87563-18-6
2-(cyclooctyloxy)tropone

A: 931-88-4, 931-87-3
(Z)-Cyclooctene

B: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
In dimethylsulfoxide-d6 at 180℃; for 2h;	A 95% B n/a
In decalin at 180℃; for 2h;
In dimethylsulfoxide-d6 at 180℃; Rate constant; Product distribution; Thermodynamic data; Ea, ΔS(excit.);

: 87563-19-7
2-(cyclododecyloxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 1501-82-2
cyclododecene

Conditions

Conditions	Yield
In dimethylsulfoxide-d6 at 180℃; for 2h;	A n/a B 95%

: 5307-99-3
(+/-)-7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With acetic acid; sodium hydroxide	95%
With sodium hydroxide; acetic acid at 130℃; for 7h; Rearrangement;	87%
With hydrogenchloride; sodium hydroxide; acetic acid for 8h; pH=1; Heating;	77%
With sodium hydroxide; acetic acid for 8h; Heating;	77%

: 77367-70-5
2-benzyloxycyclohepta-2,4,6-trienone

A: 75-18-3
dimethylsulfide

B: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

C: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With dimethyl sulfoxide at 180℃; for 2h; other troponyl ethers;	A n/a B n/a C 82%

...Expand

: 4-hydroxy-8-oxabicyclo[3.2.1]oct-6-en-3-one

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With trimethylsilyl trifluoromethanesulfonate; triethylamine Elimination;	75%

: 87563-16-4
2-(cyclopentyloxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 142-29-0
cyclopentene

Conditions

Conditions	Yield
In dimethylsulfoxide-d6 at 180℃; for 2h;	A n/a B 70%
In dimethyl sulfoxide at 180℃; for 8h;

: 77367-69-2
2-(p-tolylmethoxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 77367-83-0
5-(p-tolylmethyl)tropolone

C: 77367-76-1
3-(p-tolylmethyl)tropolone

Conditions

Conditions	Yield
In decalin at 190℃; for 11h;	A 10% B 6.6% C 60%
With dibenzoyl peroxide In decalin at 180.6℃; Rate constant; variation of the amounts of reagent and the time;

...Expand

: 77367-72-7
2-(4-chlorophenylmethoxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 77367-86-3
5-(4-Chloro-benzyl)-2-hydroxy-cyclohepta-2,4,6-trienone

C: 77367-79-4
3-(4-Chloro-benzyl)-2-hydroxy-cyclohepta-2,4,6-trienone

Conditions

Conditions	Yield
In decalin at 190℃; for 14h;	A 15% B 3.5% C 59%

...Expand

: 77367-74-9
2-(1-naphthylmethoxy)tropolone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 77367-87-4
2-Hydroxy-5-naphthalen-1-ylmethyl-cyclohepta-2,4,6-trienone

C: 77367-81-8
2-Hydroxy-3-naphthalen-1-ylmethyl-cyclohepta-2,4,6-trienone

Conditions

Conditions	Yield
In decalin at 190℃; for 7.5h;	A 5% B 20% C 52%
In decalin at 190℃; for 7.5h;	A 5% B 20% C 52%
In decalin at 153.1 - 180.1℃; for 7.5h; Kinetics;

...Expand

: 77367-70-5
2-benzyloxycyclohepta-2,4,6-trienone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 77367-77-2
3-benzyl-tropolone

C: 77367-84-1
5-benzyltropolone

Conditions

Conditions	Yield
In decalin at 190℃; for 12h;	A 10% B 47% C 3.1%

...Expand

: 77367-71-6
2-(4-bromophenylmethoxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 77367-85-2
5-(4-Bromo-benzyl)-2-hydroxy-cyclohepta-2,4,6-trienone

C: 77367-78-3
3-(4-Bromo-benzyl)-2-hydroxy-cyclohepta-2,4,6-trienone

Conditions

Conditions	Yield
In decalin at 190℃; for 17h;	A 11% B 3.2% C 46%

...Expand

: 77367-73-8
2-(4-methoxyphenylmethoxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 77367-80-7
2-Hydroxy-3-(4-methoxy-benzyl)-cyclohepta-2,4,6-trienone

C: 77401-26-4
2-Hydroxy-5-(4-methoxy-benzyl)-cyclohepta-2,4,6-trienone

Conditions

Conditions	Yield
In decalin at 190℃; for 9h;	A 20% B 41% C 6.1%

...Expand

/PRWGD173-1520/: /PRWGD173-1520/

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B tropolonoboron difluoride, 3-bromotropolonoboron difluoride, 5-bromotropolonoboron difluoride: tropolonoboron difluoride, 3-bromotropolonoboron difluoride, 5-bromotropolonoboron difluoride

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate for 17h; Heating;	A 40% B n/a

: 2-(2-furylmethoxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 3-(2-methyl-3-furyl)tropolone

C: 5-(5-methyl-2-furyl)tropolone

D: 5-(2-furylmethyl)tropolone

E: 3-(2-furylmethyl)tropolone

Conditions

Conditions	Yield
In 1,2-dichloro-benzene at 180℃; for 0.5h; Mechanism; other 2-(2-furylmethoxy)tropones;	A n/a B 3% C 31% D 19% E 5%

...Expand

/PRWGD173-1530/: /PRWGD173-1530/

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B tropolonoboron difluoride, 3-bromotropolonoboron difluoride, 5-bromotropolonoboron difluoride: tropolonoboron difluoride, 3-bromotropolonoboron difluoride, 5-bromotropolonoboron difluoride

Conditions

Conditions	Yield
With boron trifluoride diethyl etherate for 17h; Heating;	A 23% B n/a

: 87563-21-1
2-(3-pentyloxy)tropone

A: 627-20-3
(Z)-pent-2-ene

B: 646-04-8
(E)-pent-2-ene

C: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

D: 78-93-3
butanone

Conditions

Conditions	Yield
In dimethyl sulfoxide at 180℃; for 8h;	A 4% B 8% C n/a D 20%
In dimethyl sulfoxide at 180℃; for 8h;	A n/a B 4% C n/a D 20%

...Expand

: 87563-20-0
2-(2-butyloxy)tropone

A: 590-18-1
(Z)-2-Butene

B: 624-64-6
trans-2-Butene

C: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

D: 67-64-1
acetone

Conditions

Conditions	Yield
In dimethyl sulfoxide at 180℃; for 8h;	A 7% B n/a C n/a D 5%
In dimethyl sulfoxide at 180℃; for 8h;	A 5% B 7% C n/a D 7%
In dimethyl sulfoxide at 180℃; for 8h;

...Expand

: 108279-98-7
2-(2-Thienylmethoxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 108280-07-5
5-(2-Thienylmethyl)tropolone

C: 108280-08-6
3-(2-Thienylmethyl)tropolone

D: 108280-00-8
5-(2-Thienylmethyl)-2-(2-thienylmethoxy)tropone

E: 108280-06-4
3,5-Bis(2-thienylmethyl)tropolone

Conditions

Conditions	Yield
In 1,2-dichloro-benzene for 1.5h; Product distribution; Mechanism; Heating;	A n/a B n/a C n/a D 6% E n/a

...Expand

: 3008-39-7
cycloheptane-1,2-dione

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With N-Bromosuccinimide; chloroform und Erwaermen des Reaktionsprodukts auf 90-100grad;

: 4436-58-2
2-hydroxycyloheptanone

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With bromine; acetic acid und Erhitzen des Reaktionsprodukts unter vermindertem Druck;

: 2267-32-5
5,5,6,6-tetrafluoro-cyclohepta-1,3-diene

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With potassium acetate; acetic acid at 120 - 130℃;

: 33739-60-5
3-carboxytropolone

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
at 240 - 250℃;
With water at 160 - 170℃;
With pyridine at 135℃;

: 101011-99-8
6-hydroxy-5-oxo-cyclohepta-1,3,6-trienecarboxylic acid

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With quinoline; copper

: 2267-33-6
6,6,7,7-tetrafluoro-cyclohepta-1,4-diene

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With potassium acetate; acetic acid at 120 - 130℃;

: 544-25-2
Cyclohepta-1,3,5-triene

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With potassium hydroxide; potassium permanganate

: 5307-99-3, 62182-64-3
7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

Conditions

Conditions	Yield
With sodium acetate In acetic acid

: 61697-26-5
2-(cyclohexyloxy)tropone

A: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

B: 110-83-8
cyclohexene

Conditions

Conditions	Yield
In decalin at 180℃; for 4h;

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 100-39-0
benzyl bromide

: 77367-70-5
2-benzyloxycyclohepta-2,4,6-trienone

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Williamson etherification reaction; Heating;	100%
With tetra(n-butyl)ammonium hydroxide at 20℃;	65%
With perhydrodibenzo-18-crown-6; potassium carbonate In acetonitrile for 10h; Heating;	50%
With potassium carbonate In acetonitrile at 25℃; for 16h; Inert atmosphere; Reflux;

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 98-59-9
p-toluenesulfonyl chloride

: 38768-08-0
2-(tosyloxy)tropone

Conditions

Conditions	Yield
With pyridine at 20℃;	100%
With triethylamine In dichloromethane at 21℃; for 38h;	99%
In pyridine for 0.5h;	98%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 824-94-2
p-methoxybenzyl chloride

: 77367-73-8
2-(4-methoxyphenylmethoxy)tropone

Conditions

Conditions	Yield
With potassium carbonate In acetonitrile Williamson etherification reaction; Heating;	100%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 98-59-9
p-toluenesulfonyl chloride

: Tosyl tropolone

Conditions

Conditions	Yield
In pyridine	99.5%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 97-93-8
triethylaluminum

: 196198-25-1
Et2Al(tropolonato)

Conditions

Conditions	Yield
In diethyl ether N2-atmosphere; -78°C to room temp.; evapn. (vac.); elem. anal.;	99%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 363-67-7
3,5,7-tribromotropolone

Conditions

Conditions	Yield
With benzyltrimethylammonium tribromide; calcium carbonate In methanol; dichloromethane at 20℃; for 24h; Bromination;	98%
With bromine In methanol at 25℃; for 0.5h;	95%
With bromine In methanol at 25℃; for 0.5h;	95%

: [(η-C5H5)W(μ-OH)2W(η-C5H5)](tosyl)2

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 67-64-1
acetone

: [(η-C5H5)2W(tropolonato)](tosyl)*0.5(acetone)

Conditions

Conditions	Yield
In methanol byproducts: H2O; (Ar); std. Schlenk technique; tropolone was added to suspn. of W complexin MeOH; mixt. was heated at 50°C for 5 h; solvent removed (vac.); residie washed (hexane, ether); extd. (acetone);hexane added; kept at 0°C;	98%

...Expand

: 1078739-24-8
4-(4-methoxyphenyl)-1-tosyl-1H-1,2,3-triazole

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-methyl-N-(7-oxocyclohepta-1,3,5-trienyl)benzenesulfonamide

Conditions

Conditions	Yield
With dirhodium tetraacetate In 1,2-dichloro-ethane at 80℃; for 3h; Inert atmosphere;	98%

: 186581-53-3, 908094-01-9
diazomethane

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 2161-40-2
2-methoxytropone

Conditions

Conditions	Yield
In methanol; diethyl ether	97%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 86436-19-3
(R,R)-(-)-1,6-bis(o-chlorophenyl)-1,6-diphenylhexa-2,4-diyne-1,6-diol

: 113397-22-1
(1R,6R)-1,6-Bis-(2-chloro-phenyl)-1,6-diphenyl-hexa-2,4-diyne-1,6-diol; compound with 2-hydroxy-cyclohepta-2,4,6-trienone

Conditions

Conditions	Yield
In hexane; benzene for 12h; Ambient temperature;	97%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 1-p-toluenesulfonyl-4-m-tolyl-1,2,3-triazole

: 4-methyl-N-(2-oxo-2-(m-tolyl)ethyl)-N-(7-oxocyclohepta-1,3,5-trienyl)benzenesulfonamide

Conditions

Conditions	Yield
With dirhodium tetraacetate In 1,2-dichloro-ethane at 80℃; for 2h; Inert atmosphere;	97%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: Zr(4+)*4C2O4(2-)*4K(1+)

: Zr(tropolonate)4

Conditions

Conditions	Yield
Stage #1: Zr(4+)4C2O4(2-)4K(1+) With oxalic acid; sodium carbonate In chloroform Stage #2: 2-hydroxy-2,4,6-cycloheptatrien-1-one In chloroform; water for 0.333333h;	97%

: ytterbium trichloride hydrate

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: potassium tris(1-pyrazolyl)borate

: bis(hydrotris(pyrazol-1-yl)borato)tropolonatoytterbium(III)

Conditions

Conditions	Yield
With potassium hydroxide In ethanol; water The boron compound, the organic compound, aqueous KOH and ethanol are mixed and added to a stirred solution of the Yb-salt in H2O, further stirring; filtn., drying in vac., recrystn. from methylene chloride/hexane mixture, elem. anal.;	96%

...Expand

: 851636-66-3
tris(2-oxy-3,5-di-tert-butylbenzyl)amino titanium(IV) tert-butoxide

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 851636-55-0
[nitrilotris(3,5-di-tert-butyl-2-cresolato)](tropolonato)titanium(IV)

Conditions

Conditions	Yield
In benzene byproducts: t-butanol; ligand added to a soln. of Ti complex, stirred for 1 h; evapd. (vac.), dissolved in C6H6, MeCN added, mixed, crystd. for 24 h oncooling, filtered, washed (MeCN), dried (air); elem. anal.;	96%

: [(η-C5H5)Mo(μ-OH)2Mo(η-C5H5)](tosyl)2

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 876665-57-5
[(η-C5H5)2Mo(tropolonato)](tosyl)

Conditions

Conditions	Yield
In methanol byproducts: H2O; (Ar); std. Schlenk technique; tropolone was added to suspn. of Mo complex in MeOH; mixt. was heated at 50°C for 5 h; solvent removed (vac.); residie washed (hexane, ether); extd. (acetone);hexane added; kept at 0°C; elem. anal.;	96%

: 931-53-3
Cyclohexyl isocyanide

: 110-62-3
pentanal

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 100-46-9
benzylamine

: 1369591-76-3
2-[benzyl(7-oxo-1,3,5-cycloheptatrienyl)amino]-N1-cyclohexylhexanamide

Conditions

Conditions	Yield
In methanol at 60℃; for 6h; Ugi-Smiles-type reaction;	96%

...Expand

: 1-(4-methylbenzenesulfonyl)-4-(4-methylphenyl)-1,2,3-triazole

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 4-methyl-N-(2-oxo-2-(p-tolyl)ethyl)-N-(7-oxocyclohepta-1,3,5-trienyl)benzenesulfonamide

Conditions

Conditions	Yield
With dirhodium tetraacetate In 1,2-dichloro-ethane at 80℃; for 1h; Inert atmosphere;	96%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 75-05-8
acetonitrile

: 2161-40-2
2-methoxytropone

Conditions

Conditions	Yield
With 18-crown-6 ether; potassium carbonate at 90℃; for 4h;	96%

: lanthanumtrichloridehydrate

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: potassium tris(1-pyrazolyl)borate

: La(hydrotrispyrazol-1-ylborate)2(tropolonate)

Conditions

Conditions	Yield
With potassium hydroxide In ethanol; water The boron compound, the organic compound, aqueous KOH and ethanol are mixed and added to a stirred solution of the La-salt in H2O, further stirring; filtn., drying in vac., vac. sublimation at 250°C, elem. anal.;	95%

...Expand

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 10294-33-4
boron tribromide

: {(C7H5O2)2B}(1+)*Br(1-)={(C7H5O2)2B}Br

Conditions

Conditions	Yield
In chloroform	95%
In chloroform

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 1445-79-0
trimethyl gallium

: dimethylgallium tropolonate

Conditions

Conditions	Yield
In not given byproducts: CH4; trimethyl metal deriv. reacts with an equimolr amt. of tropolone in ether, toluene or benzene at 25-40°C; purified by sublimation or recrystn. from toluene; identified by elem. anal., IR, NMR and mass spectra;	95%

: 884866-01-7
1-(4-methylbenzensulfonyl)-4-phenyl-1H-1,2,3-triazole

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 4-methyl-N-(2-oxo-2-phenylethyl)-N-(7-oxocyclohepta-1,3,5-trienyl)benzenesulfonamide

Conditions

Conditions	Yield
With dirhodium tetraacetate In 1,2-dichloro-ethane at 80℃; for 1h; Catalytic behavior; Solvent; Inert atmosphere;	95%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 3839-48-3
2-chlorotropone

Conditions

Conditions	Yield
With thionyl chloride In benzene for 1.5h; Heating;	94%
With thionyl chloride In benzene at 95℃; for 2.5h; Inert atmosphere;	94%
With thionyl chloride In toluene at 120℃; for 1.5h;	93%

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 22306-37-2, 29094-03-9, 36476-26-3, 73206-34-5
bismuth(III) acetate

: tris(tropolonato)bismuth(III)

Conditions

Conditions	Yield
In methanol; acetone for 3h; pH=Ca. 4; Reflux;	93.2%

: ammonium hexafluorophosphate

: cis-bis-(2,2′-bipyridine) dichlororuthenium(II) dihydrate

: 533-75-5
2-hydroxy-2,4,6-cycloheptatrien-1-one

: 166268-22-0
cis-[(2,2'-bipyridine)2Ru(tropolonate)](PF6)

Conditions

Conditions	Yield
In ethanol stirring and refluxing Ru-complex with 2 equiv. of tropolone for 2 h (N2-atmosphere), filtration, addn. of aq. NH4PF6; collection, washing (EtOH, ether), drying in air; elem. anal.;	93%
In water stirring Ru-complex (75°C, 0.5 h), addn. of tropolone, stirring for 1 h, pptn. on addn. of NH4PF6; filtration, washing (H2O, Et2O), drying (vac.); elem. anal.;

...Expand

Tropolone Specification

The Tropolone, with its CAS registry number 533-75-5, has the IUPAC name of 2-hydroxycyclohepta-2,4,6-trien-1-one. For being a kind of white to light yellow crystalline, it is hygroscopic and it is usually applied as the pharmaceutic and dye intermediates. Besides, when store it, keep this chemical in the dry, cool and well-ventilated storeroom, away from the kindling, heat source and light.

The physical properties of this chemical are as below: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 19.482; (5)ACD/KOC (pH 7.4): 6.87; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 37.3; (10)Index of Refraction: 1.603; (11)Molar Refractivity: 32.81 cm³; (12)Molar Volume: 95.55 cm³; (13)Polarizability: 13.007×10^-24 cm³; (14)Surface Tension: 56.55 dyne/cm; (15)Density: 1.278 g/cm³; (16)Flash Point: 121.974 °C; (17)Enthalpy of Vaporization: 61.435 kJ/mol; (18)Boiling Point: 290.109 °C at 760 mmHg; (19)Exact Mass: 122.036779; (20)MonoIsotopic Mass: 122.036779; (21)Topological Polar Surface Area: 37.3; (22)Heavy Atom Count: 9; (23)Complexity: 209.

Use of this chemical: Tropolone could react with diazomethane to produce 2-methoxy-cycloheptatrienone. This reaction could happen in the presence of the methanol and diethyl ether with its yield of 97%.

Production method of this chemical: 2-(3-Methylbut-2-enyloxy)tropon could react to produce tropolone. This reaction could happen in the presence of the solvent of dimethylsulfoxide, and it needs the reaction time of 30 mins and the reaction temperature of 180 ℃.

When you are dealing with this chemical, you should be cautious. This chemical is irritating to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. And it may have the risk of serious damage to eyes. Therefore, you should wear suitable protective clothing, gloves and eye/face protection and avoid contacting with skin and eyes. Besides, do not breathe dust and if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

Additionally, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C(C(=O)C=C1)O
(2)InChI: InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
(3)InChIKey: MDYOLVRUBBJPFM-UHFFFAOYSA-N

Below are the toxicity information of this chemical:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	212mg/kg (212mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT BEHAVIORAL: REGIDITY	Toxicology. Vol. 14, Pg. 217, 1979.
mouse	LD50	intravenous	106mg/kg (106mg/kg)		Yakugaku Zasshi. Journal of Pharmacy. Vol. 92, Pg. 19, 1972.
mouse	LD50	subcutaneous	233mg/kg (233mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: ANALGESIA	Yakugaku Zasshi. Journal of Pharmacy. Vol. 91, Pg. 550, 1971.
rat	LD50	intraperitoneal	190mg/kg (190mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT BEHAVIORAL: REGIDITY	Toxicology. Vol. 14, Pg. 217, 1979.

Product Name

Tropolone

Synthetic route

Tropolone Specification

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