2-bromo-3-nitropyridine

• ChemBase ID: 59372
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1cnc(c(c1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1cccnc1Br
• InChI: InChI=1S/C5H3BrN2O2/c6-5-4(8(9)10)2-1-3-7-5/h1-3H
• InChIKey: ZCCUFLITCDHRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19755-53-4
• MDL Number: MFCD00955613
• Beilstein Number: 124504
• PubChem SID: 24874331; 162064135
• PubChem CID: 555054

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6698322
• LogD (pH = 7.4): 1.6698322
• Log P: 1.6698322
• Molar Refractivity: 38.6866 cm^3
• Polarizability: 14.4805975 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125 °C(lit.); 122-125°C; 122-125°C
• Hydrophobicity(logP): 1.239

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C5H3BrN2O2

DETAILS

Sigma Aldrich - 523364

Packaging
1 g in glass bottle