2-bromo-6-(hydroxymethyl)-4-nitrophenol

• ChemBase ID: 39706
• Molecular Formular: C7H6BrNO4
• Molecular Mass: 248.03084
• Monoisotopic Mass: 246.94801968
• SMILES: c1(cc(c(c(c1)CO)O)Br)[N+](=O)[O-]
• Canonical SMILES: OCc1cc(cc(c1O)Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO4/c8-6-2-5(9(12)13)1-4(3-10)7(6)11/h1-2,10-11H,3H2
• InChIKey: QHCPKYKJLPTBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-(hydroxymethyl)-4-nitrophenol
• IUPAC Traditional name: 2-bromo-6-(hydroxymethyl)-4-nitrophenol
• Synonyms: 2-Bromo-6-(hydroxymethyl)-4-nitrobenzenol; 5-Bromo-4-hydroxy-3-(hydroxymethyl)nitrobenzene; 3-Bromo-2-hydroxy-5-nitrobenzyl alcohol; (3-Bromo-2-hydroxy-5-nitrophenyl)methanol; 2-Bromo-6-(hydroxymethyl)-4-nitrophenol

Database IDs

• MDL Number: MFCD02185957
• PubChem SID: 161003013
• PubChem CID: 2768011

CALCULATED PROPERTIES

• Acid pKa: 6.0992665
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.514576
• LogD (pH = 7.4): 0.3607062
• Log P: 1.6110675
• Molar Refractivity: 49.8023 cm^3
• Polarizability: 18.423914 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-97°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%