3-amino-5-chlorobenzonitrile

• ChemBase ID: 92136
• Molecular Formular: C7H5ClN2
• Molecular Mass: 152.581
• Monoisotopic Mass: 152.01412585
• SMILES: N#Cc1cc(cc(c1)Cl)N
• Canonical SMILES: N#Cc1cc(N)cc(c1)Cl
• InChI: InChI=1S/C7H5ClN2/c8-6-1-5(4-9)2-7(10)3-6/h1-3H,10H2
• InChIKey: JRBVDAQXMNYPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-chlorobenzonitrile
• IUPAC Traditional name: 3-amino-5-chlorobenzonitrile
• Synonyms: 3-Chloro-5-cyanoaniline; 3-Amino-5-chlorobenzonitrile 97%

Database IDs

• CAS Number: 53312-78-0
• MDL Number: MFCD06797224
• PubChem SID: 162078834
• PubChem CID: 11030024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6043642
• LogD (pH = 7.4): 1.6044595
• Log P: 1.6044607
• Molar Refractivity: 41.2848 cm^3
• Polarizability: 15.175834 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant