4-chloro-2-nitrobenzonitrile

• ChemBase ID: 68736
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: C(#N)c1c(cc(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(cc1[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
• InChIKey: OZKOAADVLVCNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-nitrobenzonitrile
• IUPAC Traditional name: 4-chloro-2-nitrobenzonitrile
• Synonyms: 5-Chloro-2-cyanonitrobenzene; 4-Chloro-2-nitrobenzonitrile

Database IDs

• CAS Number: 34662-32-3
• MDL Number: MFCD00027398
• PubChem SID: 162034466
• PubChem CID: 96924

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: 16.011871 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 100°C; 99-101°C
• Hydrophobicity(logP): 1.731

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%