4-pentylbenzonitrile

• ChemBase ID: 79961
• Molecular Formular: C12H15N
• Molecular Mass: 173.2542
• Monoisotopic Mass: 173.12044949
• SMILES: N#Cc1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C#N
• InChI: InChI=1S/C12H15N/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-9H,2-5H2,1H3
• InChIKey: LGPQFJXPPKNHJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-pentylbenzonitrile
• IUPAC Traditional name: 4-pentylbenzonitrile
• Synonyms: 4-Pentylbenzonitrile

Database IDs

• CAS Number: 10270-29-8
• MDL Number: MFCD00218832
• PubChem SID: 162044724
• PubChem CID: 264951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.121038
• LogD (pH = 7.4): 4.121038
• Log P: 4.121038
• Molar Refractivity: 55.2248 cm^3
• Polarizability: 21.329914 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%