3-bromo-2-nitropyridine

• ChemBase ID: 71095
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1(c(cccn1)Br)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ncccc1Br
• InChI: InChI=1S/C5H3BrN2O2/c6-4-2-1-3-7-5(4)8(9)10/h1-3H
• InChIKey: WFNISJZUJCKTLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-nitropyridine
• IUPAC Traditional name: 3-bromo-2-nitropyridine
• Synonyms: 3-Bromo-2-nitropyridine; 3-Bromo-2-nitropyridine 97+%; 3-Bromo-2-nitropyridine; 3-溴-2-硝基吡啶

Database IDs

• CAS Number: 54231-33-3
• MDL Number: MFCD00955614
• Beilstein Number: 1637071
• PubChem SID: 162036800
• PubChem CID: 594044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0587678
• LogD (pH = 7.4): 2.0587678
• Log P: 2.0587678
• Molar Refractivity: 38.1579 cm^3
• Polarizability: 14.442615 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 102-106°C
• Partition Coefficient: 1.81

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95+%; 98%; 98+%