4-[(1s,4r)-4-pentylcyclohexyl]benzonitrile

• ChemBase ID: 149233
• Molecular Formular: C18H25N
• Molecular Mass: 255.3978
• Monoisotopic Mass: 255.19869981
• SMILES: CCCCC[C@H]1CC[C@@H](CC1)c1ccc(cc1)C#N
• Canonical SMILES: CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C#N
• InChI: InChI=1S/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3/t15-,17-
• InChIKey: FURZYCFZFBYJBT-JCNLHEQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1s,4r)-4-pentylcyclohexyl]benzonitrile
• IUPAC Traditional name: 4-[(1s,4r)-4-pentylcyclohexyl]benzonitrile
• Synonyms: 4-(trans-4-Pentylcyclohexyl)benzonitrile; 4-(反-4-戊基环己基)苯腈

Database IDs

• CAS Number: 61204-01-1
• EC Number: 262-656-6
• MDL Number: MFCD00075548
• PubChem SID: 24863057; 162243401
• PubChem CID: 109063

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.009625
• LogD (pH = 7.4): 6.009625
• Log P: 6.009625
• Molar Refractivity: 80.9238 cm^3
• Polarizability: 31.667606 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: liquid crystal (nematic)
• Melting Point: 30-55 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3(CH2)4C6H10C6H4CN

DETAILS

Sigma Aldrich - 370118

Packaging
1, 5 g in glass bottle