4-heptylbenzonitrile

• ChemBase ID: 100998
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: N#Cc1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)C#N
• InChI: InChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3
• InChIKey: XTIKBCXMOYZUMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptylbenzonitrile
• IUPAC Traditional name: 4-heptylbenzonitrile
• Synonyms: 4-heptylbenzonitrile

Database IDs

• CAS Number: 60484-67-5
• MDL Number: MFCD00143348
• PubChem SID: 162086702
• PubChem CID: 575863

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.010175
• LogD (pH = 7.4): 5.010175
• Log P: 5.010175
• Molar Refractivity: 64.4268 cm^3
• Polarizability: 25.023764 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 97%