3-amino-4-nitrobenzonitrile

• ChemBase ID: 70116
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: C(#N)c1cc(c(cc1)[N+](=O)[O-])N
• Canonical SMILES: N#Cc1ccc(c(c1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H5N3O2/c8-4-5-1-2-7(10(11)12)6(9)3-5/h1-3H,9H2
• InChIKey: VKQPDHKSUIHUDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-nitrobenzonitrile
• IUPAC Traditional name: 3-amino-4-nitrobenzonitrile
• Synonyms: 3-Amino-4-nitrobenzonitrile; Benzonitrile, 3-amino-4-nitro-

Database IDs

• CAS Number: 99512-10-4
• MDL Number: MFCD18389919
• PubChem SID: 162035841
• PubChem CID: 11491982

CALCULATED PROPERTIES

• Acid pKa: 13.729998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5904002
• LogD (pH = 7.4): 1.5904002
• Log P: 1.5904002
• Molar Refractivity: 42.8005 cm^3
• Polarizability: 15.224183 Å^3
• Polar Surface Area: 92.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%