4-(2-chloroethyl)benzonitrile

• ChemBase ID: 292913
• Molecular Formular: C9H8ClN
• Molecular Mass: 165.61952
• Monoisotopic Mass: 165.03452694
• SMILES: ClCCc1ccc(cc1)C#N
• Canonical SMILES: ClCCc1ccc(cc1)C#N
• InChI: InChI=1S/C9H8ClN/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5-6H2
• InChIKey: SCDLDNNUCNWTQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroethyl)benzonitrile
• IUPAC Traditional name: 4-(2-chloroethyl)benzonitrile
• Synonyms: 4-(2-Chloroethyl)benzonitrile

Database IDs

• CAS Number: 1260778-72-0
• PubChem SID: 180678444
• PubChem CID: 22114292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7052453
• LogD (pH = 7.4): 2.7052453
• Log P: 2.7052453
• Molar Refractivity: 46.4015 cm^3
• Polarizability: 17.575321 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%