2-bromo-5-methyl-4-nitrophenol

• ChemBase ID: 309851
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(c1cc(c(cc1C)O)Br)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(Br)c(cc1C)O
• InChI: InChI=1S/C7H6BrNO3/c1-4-2-7(10)5(8)3-6(4)9(11)12/h2-3,10H,1H3
• InChIKey: BCDDQHXDORNHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-methyl-4-nitrophenol
• IUPAC Traditional name: 2-bromo-5-methyl-4-nitrophenol
• Synonyms: 2-bromo-5-methyl-4-nitrophenol

Database IDs

• CAS Number: 14401-60-6
• MDL Number: MFCD11101017

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7466104
• LogD (pH = 7.4): 1.4748614
• Log P: 2.8918388
• Molar Refractivity: 47.0234 cm^3
• Polarizability: 17.632706 Å^3
• Polar Surface Area: 63.37 Å^2