3-(bromomethyl)-2-chloro-5-nitropyridine

• ChemBase ID: 269897
• Molecular Formular: C6H4BrClN2O2
• Molecular Mass: 251.46516
• Monoisotopic Mass: 249.91446706
• SMILES: [N+](=O)(c1cc(c(nc1)Cl)CBr)[O-]
• Canonical SMILES: BrCc1cc(cnc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C6H4BrClN2O2/c7-2-4-1-5(10(11)12)3-9-6(4)8/h1,3H,2H2
• InChIKey: ASQYIXLIIATUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-2-chloro-5-nitropyridine
• IUPAC Traditional name: 3-(bromomethyl)-2-chloro-5-nitropyridine
• Synonyms: 3-(bromomethyl)-2-chloro-5-nitropyridine

Database IDs

• MDL Number: MFCD16990808
• PubChem SID: 164325807
• PubChem CID: 50987298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2925167
• LogD (pH = 7.4): 2.2925167
• Log P: 2.2925167
• Molar Refractivity: 49.9423 cm^3
• Polarizability: 18.181995 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.092

Product Information

• Purity: 95%