4-(aminomethyl)-3-chlorobenzonitrile

• ChemBase ID: 816285
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(cc(c(cc1)CN)Cl)C#N
• Canonical SMILES: N#Cc1ccc(c(c1)Cl)CN
• InChI: InChI=1S/C8H7ClN2/c9-8-3-6(4-10)1-2-7(8)5-11/h1-3H,5,11H2
• InChIKey: SZCSAPNAYCKVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(aminomethyl)-3-chlorobenzonitrile
• IUPAC Traditional name: 4-(aminomethyl)-3-chlorobenzonitrile
• Synonyms: 4-(AMINOMETHYL)-3-CHLOROBENZONITRILE

Database IDs

• CAS Number: 182292-05-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3732549
• LogD (pH = 7.4): -0.1446876
• Log P: 1.5591551
• Molar Refractivity: 45.0578 cm^3
• Polarizability: 17.39022 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%