5-(bromomethyl)-2-nitrophenol

• ChemBase ID: 801550
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: C(c1cc(c(cc1)[N+](=O)[O-])O)Br
• Canonical SMILES: BrCc1ccc(c(c1)O)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c8-4-5-1-2-6(9(11)12)7(10)3-5/h1-3,10H,4H2
• InChIKey: KNYZFJUGKIWQJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(bromomethyl)-2-nitrophenol
• IUPAC Traditional name: 5-(bromomethyl)-2-nitrophenol
• Synonyms: 3-HYDROXY-4-NITROBENZYL BROMIDE

CALCULATED PROPERTIES

• Acid pKa: 6.5182967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3430223
• LogD (pH = 7.4): 1.4763899
• Log P: 2.382402
• Molar Refractivity: 47.2098 cm^3
• Polarizability: 17.605997 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%