3-chloro-5-nitrobenzonitrile

• ChemBase ID: 90612
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: Clc1cc(cc(c1)C#N)[N+](=O)[O-]
• Canonical SMILES: N#Cc1cc(Cl)cc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2/c8-6-1-5(4-9)2-7(3-6)10(11)12/h1-3H
• InChIKey: HLEQCLVTXOSSQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-nitrobenzonitrile
• IUPAC Traditional name: 3-chloro-5-nitrobenzonitrile
• Synonyms: 3-Chloro-5-cyanonitrobenzene; 3-Chloro-5-nitrobenzonitrile 98%; 3-Chloro-5-nitrobenzonitrile

Database IDs

• CAS Number: 34662-30-1
• MDL Number: MFCD00463805
• PubChem SID: 162077402
• PubChem CID: 602717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.373371
• LogD (pH = 7.4): 2.373371
• Log P: 2.373371
• Molar Refractivity: 42.9049 cm^3
• Polarizability: 16.010324 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-87°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%