3-chloro-2-nitropyridine

• ChemBase ID: 67553
• Molecular Formular: C5H3ClN2O2
• Molecular Mass: 158.54252
• Monoisotopic Mass: 157.98830503
• SMILES: c1(c(cccn1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncccc1Cl
• InChI: InChI=1S/C5H3ClN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H
• InChIKey: PSGASDJUCYTRAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-nitropyridine
• IUPAC Traditional name: 3-chloro-2-nitropyridine
• Synonyms: 3-Chloro-2-nitropyridine; 3-Chloro-2-nitropyridine; 3-氯-2-硝基吡啶

Database IDs

• CAS Number: 54231-32-2
• MDL Number: MFCD00490110
• Beilstein Number: 1637069
• PubChem SID: 162033288
• PubChem CID: 554988

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8940598
• LogD (pH = 7.4): 1.8940598
• Log P: 1.8940598
• Molar Refractivity: 35.3399 cm^3
• Polarizability: 13.376565 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-92°C; 89-92°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• 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%