1-phenylcyclopentane-1-carbonitrile

• ChemBase ID: 85892
• Molecular Formular: C12H13N
• Molecular Mass: 171.23832
• Monoisotopic Mass: 171.10479942
• SMILES: N#CC1(c2ccccc2)CCCC1
• Canonical SMILES: N#CC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
• InChIKey: GDXMFFGTPGAGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylcyclopentane-1-carbonitrile
• IUPAC Traditional name: 1-phenylcyclopentane-1-carbonitrile
• Synonyms: 1-phenylcyclopentanecarbonitrile

Database IDs

• CAS Number: 77-57-6
• MDL Number: MFCD00001358
• PubChem SID: 162073008
• PubChem CID: 66168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.193355
• LogD (pH = 7.4): 3.193355
• Log P: 3.193355
• Molar Refractivity: 52.8202 cm^3
• Polarizability: 20.512758 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%; TECH