3-bromo-4-nitropyridine

• ChemBase ID: 66724
• Molecular Formular: C5H3BrN2O2
• Molecular Mass: 202.99352
• Monoisotopic Mass: 201.93778935
• SMILES: c1c(c(ccn1)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccncc1Br
• InChI: InChI=1S/C5H3BrN2O2/c6-4-3-7-2-1-5(4)8(9)10/h1-3H
• InChIKey: CJEWCWSWUUFORD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-nitropyridine
• IUPAC Traditional name: 3-bromo-4-nitropyridine
• Synonyms: 3-Bromo-4-nitropyridine

Database IDs

• CAS Number: 89364-04-5
• MDL Number: MFCD03085767
• PubChem SID: 162032460
• PubChem CID: 2762559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4643098
• LogD (pH = 7.4): 1.4643102
• Log P: 1.4643102
• Molar Refractivity: 37.8444 cm^3
• Polarizability: 14.43479 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.404

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%