3-Bromo-2-butanone supplier

Name
3-BROMO-2-BUTANONE
EINECS 212-404-6
CAS No. 814-75-5
Article Data65
CAS DataBase
Density 1.434 g/cm³
Solubility
Melting Point
Formula C₄H₇BrO
Boiling Point 141.5 °C at 760 mmHg
Molecular Weight 151.003
Flash Point 62.4 °C
Transport Information UN 1224
Appearance clear light yellow to brown liquid
Safety 36/37/39-26
Risk Codes 36/37/38-20/21/22
Molecular Structure
Hazard Symbols Xn
Synonyms (?à)-a-Bromoethyl methyl ketone;1-Bromoethyl methyl ketone;2-Bromo-3-butanone;3-Bromo-2-butanone;3-Bromobutanone;a-Bromoethyl methyl ketone;
PSA 17.07000
LogP 1.35880

Synthetic route

: 78-93-3
butanone

: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With bromine	100%
With bromine In tetrachloromethane Ambient temperature;	71%
With bromine; acetic acid In water at 20 - 70℃; for 17h;	70%

: 3017-68-3
(Z)-2-Bromo-2-butene

: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With sodium hypobromide In acetic acid; acetone at 0℃;	88%

: 78-93-3
butanone

A: 2648-69-3
3,3-dibromobutan-2-one

B: 3479-86-5
1,1-dibromo-butan-2-one

C: 816-40-0
1-Bromo-2-butanone

D: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With N-Bromosuccinimide; silica gel In methanol for 0.166667h; Reflux;	A n/a B n/a C 14% D 83%

...Expand

: 78-93-3
butanone

A: 816-40-0
1-Bromo-2-butanone

B: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With Oxone; ammonium bromide In methanol at 20℃; for 8h; regioselective reaction;	A 80% B 9%
With 3-bromo-6-chloroimidazo<1,2-b>pyridazine hydrobromide-bromine for 0.5h; Ambient temperature;	A 19% B 58%
With potassium chlorate; bromine at 50℃;

: 22596-46-9
2,3-dimethyl-2-nitro-oxirane

: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With magnesium bromide In diethyl ether at -10℃; for 0.5h;	55%

: 6203-88-9
2-acetoxy-2-butene

: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With tetrachloromethane; bromine anschliessend mit Methanol;

: 64-19-7
acetic acid

: 78-93-3
butanone

A: 4906-24-5
3-acetoxy-2-butanone

B: 1575-57-1
2-oxobutyl acetate

C: 816-40-0
1-Bromo-2-butanone

D: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With bromine; sodium acetate In water Further byproducts given;

...Expand

: 78-93-3
butanone

A: 4906-24-5
3-acetoxy-2-butanone

B: 1575-57-1
2-oxobutyl acetate

C: 816-40-0
1-Bromo-2-butanone

D: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With bromine; sodium acetate In water; acetic acid Further byproducts given;

...Expand

: 144698-91-9
2-bromo-1-methylpropypperoxy radical

A: 5798-80-1
3-bromo-2-butanol

B: 199802-42-1
3-Bromo-but-2-yl-hydroperoxide

C: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
at 24.9℃; under 400 Torr; Rate constant; Mechanism; (irradiation of a C4H8/Br2/O2/N2-mixture);

...Expand

: 7732-18-5
water

: 7726-95-6
bromine

: 78-93-3
butanone

CaCO3: CaCO3

: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
at 50℃;

...Expand

: 7789-69-7
phosphorus pentabromide

: 78-93-3
butanone

petroleum ether: petroleum ether

: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
at 50℃;

...Expand

: 144698-91-9
2-bromo-1-methylpropypperoxy radical

A: 5798-80-1
3-bromo-2-butanol

B: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
at 1.85℃; Kinetics; Further Variations:; Temperatures;

: 78-92-2, 15892-23-6
iso-butanol

A: 78-93-3
butanone

B: 816-40-0
1-Bromo-2-butanone

C: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With sodium bromate; sulfuric acid; sodium bromide In water at 60℃; for 0.166667h; Microwave irradiation;

...Expand

: 78-92-2, 15892-23-6
iso-butanol

A: 78-93-3
butanone

B: 814-75-5
3-bromo-butanone

Conditions

Conditions	Yield
With sodium bromate; sulfuric acid; sodium bromide In water at 33 - 35℃; for 0.833333h; Microwave irradiation;

: 102-38-5
N-(3-nitrophenyl)formamide

: 814-75-5
3-bromo-butanone

: 333793-39-8
N-(1-methyl-2-oxo-propyl)-N-(3-nitrophenyl)formamide

Conditions

Conditions	Yield
With potassium carbonate In DMF (N,N-dimethyl-formamide) for 72h;	100%

: 63808-47-9
Cbz-L-proline thioamide

: 814-75-5
3-bromo-butanone

: benzyl (S)-2-(4,5-dimethyl-thiazol-2-yl)-pyrrolidine-1-carboxylate

Conditions

Conditions	Yield
In ethanol for 4h; Heating / reflux;	100%
In ethanol at 20 - 80℃;	100%
In ethanol

: 533-58-4
2-Iodophenol

: 814-75-5
3-bromo-butanone

: 30343-28-3
3-(2-Iodo-phenoxy)-butan-2-one

Conditions

Conditions	Yield
With potassium carbonate In acetone for 8h; Reflux;	100%

: 939039-51-7
(S)-1-(1-(3-fluoro-5-(trifluoromethyl)phenyl)-1-(4-fluorophenyl)-2-phenylethyl)thiourea

: 814-75-5
3-bromo-butanone

: (S)-N-(1-(3-fluoro-5-(trifluoromethyl)phenyl)-1-(4-fluorophenyl)-2-phenylethyl)-4,5-dimethylthiazol-2-amine

Conditions

Conditions	Yield
In ethanol at 90℃; for 1h;	99%

: 90440-15-6
2,4-Diamino-1,3,5-triazin-6-yl-thioharnstoff

: 814-75-5
3-bromo-butanone

: 2,4-Diamino-6-(4,5-dimethyl-thiazol-2-yl-amino)-1,3,5-triazinhydrobromid

Conditions

Conditions	Yield
In ethanol for 14h; Heating;	98%

: potassium O-ethyl 1-13C-dithiocarbonate

: 814-75-5
3-bromo-butanone

: 243844-92-0
O-ethyl S-3-oxobut-2-yl 1-13C-dithiocarbonate

Conditions

Conditions	Yield
In ethanol at 0℃; for 3h; Substitution;	98%

: 814-75-5
3-bromo-butanone

: 108-95-2
phenol

: 6437-85-0
3-phenyloxy-2-butanone

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetone at 20℃; for 16h;	98%
With potassium carbonate In acetone at 75℃; Inert atmosphere;	61%
With potassium iodide; potassium carbonate In butanone

: 3424-93-9
4-methoxyphenylacetamide

: 814-75-5
3-bromo-butanone

: 124811-80-9
2-(4-methoxy-phenyl)-4,5-dimethyl-oxazole

Conditions

Conditions	Yield
With silver(I) trifluoromethoxide In ethyl acetate at 50℃; for 4h; Darkness;	98%

: 121980-50-5
2-iodo-3-(methyloxy)phenol

: 814-75-5
3-bromo-butanone

: 3-(2-iodo-3-methoxyphenoxy)butan-2-one

Conditions

Conditions	Yield
With potassium carbonate In acetone at 80℃; for 8h; Inert atmosphere; Schlenk technique;	98%

: 1074-82-4
potassium phtalimide

: 814-75-5
3-bromo-butanone

: 2028-33-3
2-(1-methyl-2-oxo-propyl)-isoindole-1,3-dione

Conditions

Conditions	Yield
at 20℃; for 0.233333h; Ionic liquid;	96%
In N,N-dimethyl-formamide at 20℃;

: 112-31-2
caprinaldehyde

: 814-75-5
3-bromo-butanone

: 1007572-49-7
C14H28O2

Conditions

Conditions	Yield
With bis(cyclopentadienyl)titanium dichloride; manganese In tetrahydrofuran at 20℃; for 6h;	96%

: 814-75-5
3-bromo-butanone

: 78-93-3
butanone

Conditions

Conditions	Yield
With Methyltrichlorosilane; sodium iodide In acetonitrile for 2h; Ambient temperature;	95%
With ammonium oxalate; aluminium In methanol for 1.5h; Heating;	87%
With tetrakis(triphenylphosphine) palladium(0); 1,1,1,2,2,2-hexamethyldisilane at 150℃; for 9.5h;	100 % Spectr.
With bismuth; ammonium fluoride-hydrogen fluoride In water at 20℃; for 2h;	100 % Spectr.

: 150-19-6
O-methylresorcine

: 814-75-5
3-bromo-butanone

: 93351-44-1
3-(3-methoxyphenyloxy)-butan-2-one

Conditions

Conditions	Yield
With potassium carbonate In acetone at 80℃; for 8h; Inert atmosphere; Schlenk technique;	95%

: 108-25-8
isopropylxanthic acid

: 814-75-5
3-bromo-butanone

: 958649-73-5
carbonodithioic acid O-(isopropyl) S-(1-methyl-2-oxopropyl) ester

Conditions

Conditions	Yield
In acetone at 20℃; for 1h;	94%

: 4-((8-azabicyclo[3.2.1]oct-3-yl)oxy)-6-fluoroquinoline dihydrochloride

: 814-75-5
3-bromo-butanone

: 3-(3-((6-fluoroquinolin-4-yl)oxy)-8-azabicyclo[3.2.1]octane-8-yl)butan-2-one

Conditions

Conditions	Yield
With triethylamine In acetonitrile at 30℃;	94%

: 72017-00-6
Thallous Phenyl Selenide

: 814-75-5
3-bromo-butanone

A: 1666-13-3
diphenyl diselenide

B: 72017-05-1
3-(phenylselanyl)butan-2-one

Conditions

Conditions	Yield
In diethyl ether for 24h;	A 4% B 91%

...Expand

: 140-92-1
potassium isopropylxanthate

: 814-75-5
3-bromo-butanone

: 958649-73-5
carbonodithioic acid O-(isopropyl) S-(1-methyl-2-oxopropyl) ester

Conditions

Conditions	Yield
In acetone for 0.5h;	91%
In dichloromethane at 60℃; for 6h; Inert atmosphere;	50.1 g

: 57340-80-4
thallium thiophenoxide

: 814-75-5
3-bromo-butanone

A: 13023-53-5, 132187-18-9, 132187-19-0
3-phenylsulfanyl-butan-2-one

B: 882-33-7
diphenyldisulfane

Conditions

Conditions	Yield
In diethyl ether for 24h;	A 90% B 5%

...Expand

: 137601-19-5, 137601-21-9
N-acetyl-5-amino-2,3-dimethylindoline

: 814-75-5
3-bromo-butanone

: 137601-17-3, 137601-23-1
1-(2,3,6,7-Tetramethyl-3,5-dihydro-2H-pyrrolo[2,3-f]indol-1-yl)-ethanone

Conditions

Conditions	Yield
With acetic acid In butan-1-ol for 24h; Heating;	90%

: 229-87-8
phenanthridine

: 814-75-5
3-bromo-butanone

: 5-(1-methyl-2-oxo-propyl)-phenanthridinium bromide

Conditions

Conditions	Yield
In acetonitrile Heating;	90%

: 71127-42-9
S-tert-butyl sodium trithiocarbonate

: 814-75-5
3-bromo-butanone

: 71988-74-4
2-(3-oxobutyl) tert-butyl trithiocarbonate

Conditions

Conditions	Yield
In acetone at 20℃; for 2h;	89%

: 814-75-5
3-bromo-butanone

A: 5954-71-2
(2R,3S)-dimethylthiirane

: 70492-83-0
2(R),3(R)(2(S),3(S))-dimethylthiirane

Conditions

Conditions	Yield
With aluminum oxide; sodium tetrahydroborate; O,O-Diethyl hydrogen phosphorodithioate for 0.05h; microwave irradiation;	A n/a B 88%

: 530-48-3
1,1-Diphenylethylene

: 814-75-5
3-bromo-butanone

: 3-methyl-5,5-diphenylpent-4-en-2-one

Conditions

Conditions	Yield
With tris[2-phenylpyridinato-C2,N]iridium(III); disodium hydrogenphosphate In acetonitrile at 20℃; for 72h; Inert atmosphere; Sealed tube; Irradiation;	88%

: 2312-23-4
m-chlorophenylhydrazine hydrochloride

: 333-20-0
potassium thioacyanate

: 814-75-5
3-bromo-butanone

: 1-(3-chloro-phenylamino)-4,5-dimethyl-1H-imidazole-2-thiol

Conditions

Conditions	Yield
Stage #1: potassium thioacyanate; 3-bromo-butanone With acetic acid for 0.5h; Stage #2: m-chlorophenylhydrazine hydrochloride With acetic acid	87%

...Expand

: 913286-15-4
7-nitro-1H-indole-2-carbothioic acid amide

: 814-75-5
3-bromo-butanone

: 913286-34-7
2-(4,5-dimethyl-1,3-thiazol-2-yl)-7-nitro-1H-indole

Conditions

Conditions	Yield
In ethanol; N,N-dimethyl acetamide at 100℃; for 48h;	87%

: 14223-71-3
2-methyl-4-phenylthiosemicarbazide

: 814-75-5
3-bromo-butanone

: 2-phenylimino-3,5,6-trimethyl-2,3-dihydro-6H-1,3,4-selenadiazine hydrobromide

Conditions

Conditions	Yield
In ethanol 1h, 0 deg C; 10min, reflux;	86%
In ethanol at 0℃; for 1.16667h; Reflux;	86%

: 14371-10-9
(E)-3-phenylpropenal

: 814-75-5
3-bromo-butanone

: 19520-38-8
(3E,5E)-3-Methyl-6-phenylhexa-3,5-dien-2-one

Conditions

Conditions	Yield
With 1-phenylphospholane-1-oxide; diphenylsilane; N-ethyl-N,N-diisopropylamine In toluene at 100℃; for 24h; Wittig Olefination; Inert atmosphere;	86%

: 100-52-7
benzaldehyde

: 814-75-5
3-bromo-butanone

: 74676-21-4
4-hydroxy-3-methyl-4-phenyl-2-butanone

Conditions

Conditions	Yield
With tin; water at 80℃; for 4h;	85%

3-Bromo-2-butanone Specification

The 2-Butanone, 3-bromo-, with the CAS registry number 814-75-5 and EINECS registry number 212-404-6, has the systematic name of 3-bromobutan-2-one. It is a kind of clear light yellow to brown liquid, and the molecular formula of the chemical is C₄H₇BrO.

The characteristics of 2-Butanone, 3-bromo- are as followings: (1)ACD/LogP: 0.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.89; (4)ACD/LogD (pH 7.4): 0.89; (5)ACD/BCF (pH 5.5): 2.78; (6)ACD/BCF (pH 7.4): 2.78; (7)ACD/KOC (pH 5.5): 72.39; (8)ACD/KOC (pH 7.4): 72.39; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.45; (14)Molar Refractivity: 28.3 cm³; (15)Molar Volume: 105.2 cm³; (16)Polarizability: 11.21×10^-24cm³; (17)Surface Tension: 29.7 dyne/cm; (18)Density: 1.434 g/cm³; (19)Flash Point: 62.4 °C; (20)Enthalpy of Vaporization: 37.87 kJ/mol; (21)Boiling Point: 141.5 °C at 760 mmHg; (22)Vapour Pressure: 5.84 mmHg at 25°C.

Uses of 2-Butanone, 3-bromo-: It can react with formamide to produce 4,5-dimethyl-thiazole. This reaction will need reagent phophorus pentasulphide, and the menstruum benzene. The reaction time is 48 hours, and the yield is about 92%.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: BrC(C(=O)C)C
(2)InChI: InChI=1/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3
(3)InChIKey: BNBOUFHCTIFWHN-UHFFFAOYAE

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	skin	1mL/kg (1mL/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	National Technical Information Service. Vol. OTS0540938,
rat	LDLo	oral	50mg/kg (50mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA SKIN AND APPENDAGES (SKIN): HAIR: OTHER	National Technical Information Service. Vol. OTS0540938,

Product Name

3-BROMO-2-BUTANONE

Synthetic route

3-Bromo-2-butanone Specification

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