Naphthalene,1-cyclohexyl- supplier

Name
1-cyclohexylnaphthalene
EINECS 221-247-2
CAS No. 3042-69-1
Article Data40
CAS DataBase
Density 1.027 g/cm³
Solubility
Melting Point 31 °C
Formula C₁₆H₁₈
Boiling Point 346.7 °C at 760 mmHg
Molecular Weight 210.319
Flash Point 174.2 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1-Cyclohexylnaphthalene;NSC 131573;a-Cyclohexylnaphthalene;Naphthalene, 1-cyclohexyl-;AC1L2QWZ;AC1Q1INS;CID76440;AR-1C2617;
PSA 0.00000
LogP 4.88750

Synthetic route

: 90-11-9
1-Bromonaphthalene

: 931-50-0
cyclohexylmagnesium bromide

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
Stage #1: cyclohexylmagnesium bromide With zinc(II) chloride In tetrahydrofuran at 20℃; for 1h; Stage #2: 1-Bromonaphthalene; dichloro bis(acetonitrile) palladium(II) In toluene at 60℃; for 3h; Negishi coupling; Further stages.;	85%
nickel

: 108-85-0
1-bromocyclohexane

: 90-11-9
1-Bromonaphthalene

A: 3042-69-1
1-cyclohexylnaphthalene

B: 604-53-5
1,1'-bisnaphthalene

Conditions

Conditions	Yield
With N,N,N′,N′-tetramethylcyclohexane-1,2-diamine; magnesium; cobalt(II) chloride In tetrahydrofuran at 0℃; Inert atmosphere;	A 85% B n/a

...Expand

: 108-85-0
1-bromocyclohexane

: 703-55-9
1-naphthylmagnesiumbromide

A: 3042-69-1
1-cyclohexylnaphthalene

B: 604-53-5
1,1'-bisnaphthalene

Conditions

Conditions	Yield
With FeCl2(N(C2H5)2CH2CH2NC(CH3)CHC(CH3)O) In diethyl ether at 20℃; for 0.0833333h; Inert atmosphere;	A 85% B n/a

...Expand

: 90-11-9
1-Bromonaphthalene

: 931-51-1
cyclohexylmagnesiumchloride

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With [polymer-incarcerated nickel nanocatalyst] PICB-NHC-Ni (0.25 mol % as Ni) In tetrahydrofuran at 20℃; for 12h;	84%

: 931-50-0
cyclohexylmagnesium bromide

: 90-13-1
1-Chloronaphthalene

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
Stage #1: cyclohexylmagnesium bromide With 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride In tetrahydrofuran at 20℃; for 0.166667h; Kumada Cross-Coupling; Flow reactor; Inert atmosphere; Stage #2: 1-Chloronaphthalene With iron(III)-acetylacetonate In tetrahydrofuran at 25℃; for 0.0833333h; Kumada Cross-Coupling; Inert atmosphere; Flow reactor; Irradiation;	83%

: 85630-39-3
1-naphthyl N,N-diethylcarbamate

: 931-51-1
cyclohexylmagnesiumchloride

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium chloride; iron(II) chloride In tetrahydrofuran; dichloromethane at 65℃; for 3h; Inert atmosphere; Sealed tube;	82%

: 68211-49-4
1-naphthyl tosylate

: 931-50-0
cyclohexylmagnesium bromide

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With 1,2-bis(diphenylphosphino)ethane nickel(II) chloride In tetrahydrofuran at 23℃; Kumada Cross-Coupling; Inert atmosphere; Schlenk technique;	82%

: 1144-13-4
naphthalen-1-yl N,N-dimethylsulfamate

: 931-51-1
cyclohexylmagnesiumchloride

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium chloride; iron(II) chloride In tetrahydrofuran; dichloromethane at 65℃; for 3h; Inert atmosphere; Sealed tube;	80%

: 68211-49-4
1-naphthyl tosylate

: 931-51-1
cyclohexylmagnesiumchloride

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With iron(III)-acetylacetonate In tetrahydrofuran; 1-methyl-pyrrolidin-2-one at 0℃; for 1h;	77%
With cobalt (III) fluoride; N,N′-bis(2,6-diisopropylphenyl)imidazol-2-ylidene hydrochloride In tetrahydrofuran at 80℃; for 5h;	25%

: 7029-32-5
dinaphthalen-1-ylzinc

: 98-89-5
Cyclohexanecarboxylic acid

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
Stage #1: Cyclohexanecarboxylic acid With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In tetrahydrofuran at 20℃; for 2h; Sealed tube; Inert atmosphere; Stage #2: With iron(III)-acetylacetonate; o-phenylenebis(diphenylphosphine) In tetrahydrofuran at 20℃; for 0.0833333h; Negishi Coupling; Sealed tube; Inert atmosphere; Stage #3: dinaphthalen-1-ylzinc In tetrahydrofuran at 20℃; for 1h; Catalytic behavior; Reagent/catalyst; Temperature; Negishi Coupling; Sealed tube; Inert atmosphere;	76%

Yield

Stage #1: Cyclohexanecarboxylic acid With triethylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate In tetrahydrofuran at 20℃; for 2h; Sealed tube; Inert atmosphere;
Stage #2: With iron(III)-acetylacetonate; o-phenylenebis(diphenylphosphine) In tetrahydrofuran at 20℃; for 0.0833333h; Negishi Coupling; Sealed tube; Inert atmosphere;
Stage #3: dinaphthalen-1-ylzinc In tetrahydrofuran at 20℃; for 1h; Catalytic behavior; Reagent/catalyst; Temperature; Negishi Coupling; Sealed tube; Inert atmosphere;

76%

: 90-14-2
1-Iodonaphthalene

: 1-cyclohexyl-2,4,6-triphenylpyridin-1-ium tetrafluoroborate salt

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With manganese; (1,2-dimethoxyethane)dichloronickel(II) In N,N-dimethyl acetamide	71%

: 33650-14-5
diethyl naphthalen-1-yl phosphate

: 931-51-1
cyclohexylmagnesiumchloride

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With [1,3-bis(2,6-diisopropylphenyl)imidazolium][Fe(PCy3)Br3] In tetrahydrofuran at 0 - 85℃; for 8h; Reagent/catalyst; Inert atmosphere;	70%
With [1,3-bis(2,6-diisopropylphenyl)imidazolium][Fe(PCy3)Br3] In tetrahydrofuran at 0 - 85℃; for 8h; Schlenk technique; Inert atmosphere;	53%

: 108-85-0
1-bromocyclohexane

: 90-11-9
1-Bromonaphthalene

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With iron(III) chloride; N,N,N,N,-tetramethylethylenediamine In tetrahydrofuran at 0℃; for 3h; Inert atmosphere;	67%

: 68211-49-4
1-naphthyl tosylate

: C18H19O4Si(1-)*H(1+)

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; (1,2-dimethoxyethane)dichloronickel(II); 4,4'-di-tert-butyl-2,2'-bipyridine In N,N-dimethyl-formamide at 27℃; for 24h; Inert atmosphere; Irradiation; Schlenk technique;	63%

: 108-85-0
1-bromocyclohexane

: 1-naphthyl diethylphosphate

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With 1,3-dibutyl-1H-benzo[d]imidazol-3-ium bromide; C33H27N2(1+)*Br4Fe(1-); magnesium In tetrahydrofuran at 0 - 35℃; for 14h; Inert atmosphere; Schlenk technique;	62%

: 7029-32-5
dinaphthalen-1-ylzinc

: 1,3-dioxoisoindolin-2-yl cyclohexanecarboxylate

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With iron(III)-acetylacetonate; o-phenylenebis(diphenylphosphine) In tetrahydrofuran at 0 - 25℃; for 1h; Negishi Coupling; Inert atmosphere;	60%
Stage #1: 1,3-dioxoisoindolin-2-yl cyclohexanecarboxylate With iron(III)-acetylacetonate; o-phenylenebis(diphenylphosphine) In tetrahydrofuran for 0.0833333h; Negishi Coupling; Sealed tube; Inert atmosphere; Stage #2: dinaphthalen-1-ylzinc In tetrahydrofuran at 20℃; for 1h; Negishi Coupling; Sealed tube; Inert atmosphere;	64 %Spectr.

: 703-55-9
1-naphthylmagnesiumbromide

: 1,3-dioxoisoindolin-2-yl cyclohexanecarboxylate

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
Stage #1: 1,3-dioxoisoindolin-2-yl cyclohexanecarboxylate With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; iron(III)-acetylacetonate In tetrahydrofuran at 25℃; for 0.0833333h; Kumada Cross-Coupling; Inert atmosphere; Stage #2: 1-naphthylmagnesiumbromide With lithium chloride In tetrahydrofuran at 0 - 25℃; for 1h; Kumada Cross-Coupling;	57%

: 108-85-0
1-bromocyclohexane

: 33650-14-5
diethyl naphthalen-1-yl phosphate

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With [1,3-bis(2,6-diisopropylphenyl)imidazolium][Fe(PCy3)Br3]; magnesium; lithium chloride In tetrahydrofuran at 0 - 25℃; Schlenk technique; Inert atmosphere;	53%

: 91-20-3
naphthalene

: 782-84-3
Cyclohexyl benzenesulphonate

A: 3042-69-1
1-cyclohexylnaphthalene

B: 42044-07-5
2-cyclohexylnaphthalene

...Expand

: 40358-51-8
1-cyclohex-1-enyl-naphthalene

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With acetic acid; platinum Hydrogenation;
With ethanol; nickel

: 306993-45-3
4-cyclohexyl-1,2-dihydronaphthalene

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With platinum at 300 - 320℃;
With selenium at 300 - 320℃;

: 91-20-3
naphthalene

: 108-93-0
cyclohexanol

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With boron trifluoride

: 108-85-0
1-bromocyclohexane

: 91-20-3
naphthalene

A: 3042-69-1
1-cyclohexylnaphthalene

B: 42044-07-5
2-cyclohexylnaphthalene

C: 42044-10-0
2,6-Dicyclohexylnaphthalene

D: 136288-21-6
2,7-Dicyclohexylnaphthalene

Conditions

Conditions	Yield
zeolite HY2.5 at 82℃; for 6h; Product distribution; Mechanism; other catalysts, other temperature, other alkylating agent;
zeolite HY2.5 at 200℃; for 0.166667h; Yield given. Yields of byproduct given;
With NH4-USY760 In decane at 175℃; for 2h; Product distribution; Further Variations:; Reagents; Alkylation;

...Expand

: 18428-06-3
tetrahydro(8,9,10,11)benzo(b)naphto<1,2-d>thiophene

A: 40358-51-8
1-cyclohex-1-enyl-naphthalene

B: 3042-69-1
1-cyclohexylnaphthalene

C: 90501-15-8
cyclohexyl-5 tetraline

D: 90501-18-1
decahydro(1,2,3,4,7a,8,9,10,11,11a)benzo(b)naphto<1,2-d>thiophene

E: 90501-17-0
hexahydro(7a,8,9,10,11,11a)benzo(b)naphto<1,2-d>thiophene

Conditions

Conditions	Yield
With hydrogen; aluminum oxide; nickel molybdenum In dodecane at 250℃; under 30400 Torr; Product distribution;

...Expand

: 74685-85-1
1-(naphthalen-1-yl)cyclohexanol

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal

: 91-20-3
naphthalene

: 110-83-8
cyclohexene

A: 3042-69-1
1-cyclohexylnaphthalene

B: 42044-07-5
2-cyclohexylnaphthalene

C: 42044-10-0
2,6-Dicyclohexylnaphthalene

D: 136288-21-6
2,7-Dicyclohexylnaphthalene

Conditions

Conditions	Yield
zeolite HY2.5 at 200℃; for 0.416667h; Yield given. Yields of byproduct given;

...Expand

: 133131-79-0
α-<Δ3-cyclohexenyl>-naphthalin

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With selenium at 300 - 320℃;

: 91-20-3
naphthalene

: 16156-56-2
cyclohexyl mesylate

A: 3042-69-1
1-cyclohexylnaphthalene

B: 42044-07-5
2-cyclohexylnaphthalene

Conditions

Conditions	Yield
With scandium tris(trifluoromethanesulfonate) In tetrachloromethane at 80℃; for 4h; Yield given. Yields of byproduct given. Title compound not separated from byproducts;
scandium tris(trifluoromethanesulfonate) In 1,2-dichloro-ethane at 80℃; for 4h; Product distribution; also in the presence of TfOH;
scandium tris(trifluoromethanesulfonate) In 1,2-dichloro-ethane at 80℃; for 4h; Yield given; Yields of byproduct given. Title compound not separated from byproducts;

...Expand

(+-)-1-cyclohexyl-1,2,3,4-tetrahydro-naphthalene: (+-)-1-cyclohexyl-1,2,3,4-tetrahydro-naphthalene

: 3042-69-1
1-cyclohexylnaphthalene

Conditions

Conditions	Yield
With palladium on activated charcoal at 250℃;

: 3042-69-1
1-cyclohexylnaphthalene

: 51670-90-7
1-bromo-4-cyclohexyl-naphthalene

Conditions

Conditions	Yield
With bromine In carbon disulfide

Naphthalene,1-cyclohexyl- Specification

The Naphthalene,1-cyclohexyl- with CAS registry number of 3042-69-1 is also known as a-Cyclohexylnaphthalene. The IUPAC name is 1-Cyclohexylnaphthalene. Its EINECS registry number is 221-247-2. In addition, the formula is C₁₆H₁₈ and the molecular weight is 210.31.

Physical properties about Naphthalene,1-cyclohexyl- are: (1)ACD/LogP: 5.97; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.97; (4)ACD/LogD (pH 7.4): 5.97; (5)ACD/BCF (pH 5.5): 20238.13; (6)ACD/BCF (pH 7.4): 20238.13; (7)ACD/KOC (pH 5.5): 42067.13; (8)ACD/KOC (pH 7.4): 42067.13; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.599; (11)Molar Refractivity: 69.95 cm³; (12)Molar Volume: 204.7 cm³; (13)Surface Tension: 40.7 dyne/cm; (14)Density: 1.027 g/cm³; (15)Flash Point: 174.2 °C; (16)Enthalpy of Vaporization: 56.76 kJ/mol; (17)Boiling Point: 346.7 °C at 760 mmHg; (18)Vapour Pressure: 0.000113 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CCC(CC1)C2=CC=CC3=CC=CC=C32
2. InChI: InChI=1S/C16H18/c1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16/h4-6,9-13H,1-3,7-8H2
3. InChIKey: RAYZALBEMJMGEA-UHFFFAOYSA-N

Product Name

1-cyclohexylnaphthalene

Synthetic route

Naphthalene,1-cyclohexyl- Specification

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