cyclohex-1-en-1-ylbenzene

• ChemBase ID: 111848
• Molecular Formular: C12H14
• Molecular Mass: 158.23956
• Monoisotopic Mass: 158.10955045
• SMILES: C1CCC(=CC1)c1ccccc1
• Canonical SMILES: C1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C12H14/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1,3-4,7-9H,2,5-6,10H2
• InChIKey: WCMSFBRREKZZFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohex-1-en-1-ylbenzene
• IUPAC Traditional name: 1-phenylcyclohexene
• Synonyms: 1-Phenyl-1-cyclohexene; 1-PHENYL-1-CYCLOHEXENE; 1-Cyclohexenylbenzene; 2,3,4,5-Tetrahydrobiphenyl; 1-Phenylcyclohexene; 1-苯基-1-环己烯; 1-苯基环己烯

Database IDs

• CAS Number: 771-98-2; 31017-40-0
• EC Number: 212-242-6
• MDL Number: MFCD00001542
• Beilstein Number: 1905772
• PubChem SID: 24898294; 162096722
• PubChem CID: 13043

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.821389
• LogD (pH = 7.4): 3.821389
• Log P: 3.821389
• Molar Refractivity: 53.0996 cm^3
• Polarizability: 20.579206 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -11 °C(lit.); -11°C; -11°C
• Boiling Point: 250-252°C; 251°C; 251-253 °C(lit.)
• Flash Point: 103 °C; 103°C(217°F); 217.4 °F
• Density: 0.992; 0.994 g/ml; 0.994 g/mL at 25 °C(lit.)
• Refractive Index: 1.5700; n20/D 1.57(lit.)

Safety Information

• RTECS: CZ1300000; GW6600000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H5C6H9

DETAILS

MP Biomedicals - 05221336

MP Biomedicals Rare Chemical collection

Sigma Aldrich - P22303

Packaging
5, 25 g in glass bottle