3-(4-chlorophenyl)propanenitrile

• ChemBase ID: 9695
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: c1c(ccc(c1)CCC#N)Cl
• Canonical SMILES: N#CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
• InChIKey: PVNUPDOGDDNZBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)propanenitrile
• IUPAC Traditional name: 3-(4-chlorophenyl)propanenitrile
• Synonyms: 3-(4-Chlorophenyl)propionitrile

Database IDs

• CAS Number: 32327-71-2
• MDL Number: MFCD01310802
• PubChem SID: 160973002
• PubChem CID: 2757845

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7175562
• LogD (pH = 7.4): 2.7175562
• Log P: 2.7175562
• Molar Refractivity: 45.7507 cm^3
• Polarizability: 17.55195 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 25-27°C
• Boiling Point: 120°C/1mm

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 98%