4-{4-[(2S)-2-methylbutyl]phenyl}benzonitrile

• ChemBase ID: 299049
• Molecular Formular: C18H19N
• Molecular Mass: 249.35016
• Monoisotopic Mass: 249.15174961
• SMILES: CC[C@H](C)Cc1ccc(cc1)c1ccc(cc1)C#N
• Canonical SMILES: CC[C@@H](Cc1ccc(cc1)c1ccc(cc1)C#N)C
• InChI: InChI=1S/C18H19N/c1-3-14(2)12-15-4-8-17(9-5-15)18-10-6-16(13-19)7-11-18/h4-11,14H,3,12H2,1-2H3/t14-/m0/s1
• InChIKey: DNJQGRFZQMOYGM-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2S)-2-methylbutyl]phenyl}benzonitrile
• IUPAC Traditional name: 4-{4-[(2S)-2-methylbutyl]phenyl}benzonitrile
• Synonyms: (S)-4-(2-Methylbutyl)biphenyl-4'-carbonitrile; (S)-4-Cyano-4'-(2-methylbutyl)biphenyl

Database IDs

• CAS Number: 63799-11-1
• EC Number: 264-464-8
• MDL Number: MFCD00192280
• PubChem SID: 180684580
• PubChem CID: 114240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.610714
• LogD (pH = 7.4): 5.610714
• Log P: 5.610714
• Molar Refractivity: 80.3086 cm^3
• Polarizability: 32.41157 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%