2-(aminomethyl)-5-chlorobenzonitrile

• ChemBase ID: 804341
• Molecular Formular: C8H7ClN2
• Molecular Mass: 166.60758
• Monoisotopic Mass: 166.02977591
• SMILES: c1(c(ccc(c1)Cl)CN)C#N
• Canonical SMILES: N#Cc1cc(Cl)ccc1CN
• InChI: InChI=1S/C8H7ClN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H,4,10H2
• InChIKey: AQQGSWIPNMTWEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(aminomethyl)-5-chlorobenzonitrile
• IUPAC Traditional name: 2-(aminomethyl)-5-chlorobenzonitrile
• Synonyms: 2-(AMINOMETHYL)-5-CHLOROBENZONITRILE

Database IDs

• CAS Number: 940062-12-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.1051034
• LogD (pH = 7.4): 0.5166407
• Log P: 1.5591551
• Molar Refractivity: 45.0578 cm^3
• Polarizability: 17.386057 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%