2-bromo-4-methyl-6-nitrophenol

• ChemBase ID: 6960
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1c(c(c(cc1C)[N+](=O)[O-])O)Br
• Canonical SMILES: Cc1cc(Br)c(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6BrNO3/c1-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
• InChIKey: ABMPSIRCVCUHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methyl-6-nitrophenol
• IUPAC Traditional name: 2-bromo-4-methyl-6-nitrophenol
• Synonyms: 2-Bromo-4-methyl-6-nitrophenol

Database IDs

• CAS Number: 20039-91-2
• MDL Number: MFCD00060536
• PubChem SID: 160970267
• PubChem CID: 29918

CALCULATED PROPERTIES

• Acid pKa: 5.5166574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6031868
• LogD (pH = 7.4): 1.2480785
• Log P: 2.8918388
• Molar Refractivity: 48.0276 cm^3
• Polarizability: 17.633743 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68°C; 84 - 86°C
• Hydrophobicity(logP): 3.04

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 95%