2,5-diamino-3-chlorobenzonitrile

• ChemBase ID: 806196
• Molecular Formular: C7H6ClN3
• Molecular Mass: 167.59564
• Monoisotopic Mass: 167.02502489
• SMILES: c1(c(c(cc(c1)N)Cl)N)C#N
• Canonical SMILES: N#Cc1cc(N)cc(c1N)Cl
• InChI: InChI=1S/C7H6ClN3/c8-6-2-5(10)1-4(3-9)7(6)11/h1-2H,10-11H2
• InChIKey: VXWZNVZGPHXSRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diamino-3-chlorobenzonitrile
• IUPAC Traditional name: 2,5-diamino-3-chlorobenzonitrile
• Synonyms: 2,5-DIAMINO-3-CHLOROBENZONITRILE

Database IDs

• CAS Number: 82997-64-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7693307
• LogD (pH = 7.4): 0.77545613
• Log P: 0.77553475
• Molar Refractivity: 45.9852 cm^3
• Polarizability: 16.336708 Å^3
• Polar Surface Area: 75.83 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%