(2-bromo-5-nitrophenyl)methanol

• ChemBase ID: 45105
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1cc(c(cc1[N+](=O)[O-])CO)Br
• Canonical SMILES: OCc1cc(ccc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-3,10H,4H2
• InChIKey: RICWXZLVFWSRDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-5-nitrophenyl)methanol
• IUPAC Traditional name: (2-bromo-5-nitrophenyl)methanol
• Synonyms: (2-Bromo-5-nitrophenyl)methanol

Database IDs

• CAS Number: 332883-48-4
• MDL Number: MFCD12031825
• PubChem SID: 162049868
• PubChem CID: 18671373

CALCULATED PROPERTIES

• Acid pKa: 14.423921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9146329
• LogD (pH = 7.4): 1.9146328
• Log P: 1.9146329
• Molar Refractivity: 47.8214 cm^3
• Polarizability: 17.69973 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%