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Naphthalene,1-cyclohexyl-
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Name

Naphthalene,1-cyclohexyl-

 EINECS 221-247-2
CAS No. 3042-69-1 Density 1.027 g/cm3
PSA 0.00000 LogP 4.88750
Solubility N/A 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 N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3042-69-1 (1-cyclohexylnaphthalene) Hazard Symbols N/A
Synonyms

1-Cyclohexylnaphthalene;NSC 131573;a-Cyclohexylnaphthalene;Naphthalene, 1-cyclohexyl-;AC1L2QWZ;AC1Q1INS;CID76440;AR-1C2617;

Article Data 40

Naphthalene,1-cyclohexyl- Synthetic route

90-11-9

1-Bromonaphthalene

931-50-0

cyclohexylmagnesium bromide

3042-69-1

1-cyclohexylnaphthalene

Conditions
ConditionsYield
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
ConditionsYield
With N,N,N′,N′-tetramethylcyclohexane-1,2-diamine; magnesium; cobalt(II) chloride In tetrahydrofuran at 0℃; Inert atmosphere;A 85%
B n/a
108-85-0

1-bromocyclohexane

703-55-9

1-naphthylmagnesiumbromide

A

3042-69-1

1-cyclohexylnaphthalene

B

604-53-5

1,1'-bisnaphthalene

Conditions
ConditionsYield
With FeCl2(N(C2H5)2CH2CH2NC(CH3)CHC(CH3)O) In diethyl ether at 20℃; for 0.0833333h; Inert atmosphere;A 85%
B n/a
90-11-9

1-Bromonaphthalene

931-51-1

cyclohexylmagnesiumchloride

3042-69-1

1-cyclohexylnaphthalene

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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%

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

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