4-chloro-3-nitrobenzonitrile

• ChemBase ID: 69557
• Molecular Formular: C7H3ClN2O2
• Molecular Mass: 182.56392
• Monoisotopic Mass: 181.98830503
• SMILES: C(#N)c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: N#Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
• InChIKey: XBLPHYSLHRGMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-nitrobenzonitrile
• IUPAC Traditional name: 4-chloro-3-nitrobenzonitrile
• Synonyms: 4-Chloro-3-nitrobenzonitrile; 3-Nitro-4-chlorobenzonitrile; 4-chloro-3-nitrobenzonitrile; 2-Chloro-5-cyanonitrobenzene; 4-氯-3-硝基苯甲腈

Database IDs

• CAS Number: 939-80-0
• EC Number: 213-364-2
• MDL Number: MFCD00016987
• Beilstein Number: 1639111
• PubChem SID: 24855295; 24863715; 162035283
• PubChem CID: 13655

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: 16.037397 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.); 98-102°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: DI3050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280G-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: ClC6H3(NO2)CN

DETAILS

Sigma Aldrich - 380059

Packaging
5, 25 g in glass bottle