2-chloro-4-nitrobenzonitrile

• ChemBase ID: 52342
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: C(#N)c1c(cc(cc1)[N+](=O)[O-])Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H3ClN2O2/c8-7-3-6(10(11)12)2-1-5(7)4-9/h1-3H
• InChIKey: ZIGQFRQZYVQQDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-nitrobenzonitrile
• IUPAC Traditional name: 2-chloro-4-nitrobenzonitrile
• Synonyms: 2-Chloro-4-nitrobenzonitrile; 2-chloro-4-nitrobenzenecarbonitrile; 3-Chloro-4-cyanonitrobenzene; 2-Chloro-4-nitrobenzonitrile; 4-nitro-2-chlorobenzonitrile; 2-氯-4-硝基苯甲腈

Database IDs

• CAS Number: 28163-00-0
• MDL Number: MFCD00052203
• PubChem SID: 162057105
• PubChem CID: 141401

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: 16.025698 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C; 78-82°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: >95%; 97%; 98%