3-bromo-5-nitropyridine

• ChemBase ID: 66954
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1c(cc(cn1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cc(Br)cnc1
• InChI: InChI=1S/C5H3BrN2O2/c6-4-1-5(8(9)10)3-7-2-4/h1-3H
• InChIKey: WHYJVHQKKJHXTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitropyridine
• IUPAC Traditional name: 3-bromo-5-nitropyridine
• Synonyms: 3-Bromo-5-nitropyridine; 3-Bromo-5-nitropyridine; 3-溴-5-硝基吡啶

Database IDs

• CAS Number: 15862-30-3
• MDL Number: MFCD04114216
• PubChem SID: 162032690
• PubChem CID: 2762898

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4643102
• LogD (pH = 7.4): 1.4643102
• Log P: 1.4643102
• Molar Refractivity: 37.8444 cm^3
• Polarizability: 14.42888 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-115°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%