(2-bromo-4-nitrophenyl)methanol

• ChemBase ID: 51882
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: [N+](=O)(c1cc(c(cc1)CO)Br)[O-]
• Canonical SMILES: OCc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C7H6BrNO3/c8-7-3-6(9(11)12)2-1-5(7)4-10/h1-3,10H,4H2
• InChIKey: SKFLKCLXNZFRNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromo-4-nitrophenyl)methanol
• IUPAC Traditional name: (2-bromo-4-nitrophenyl)methanol
• Synonyms: 3-Bromo-4-(hydroxymethyl)nitrobenzene; (2-Bromo-4-nitrophenyl)methanol; 2-Bromo-4-nitrobenzyl alcohol 95+%; (2-Bromo-4-nitrophenyl)methanol

Database IDs

• MDL Number: MFCD12152256
• PubChem SID: 162056645
• PubChem CID: 49757473

CALCULATED PROPERTIES

• Acid pKa: 14.550638
• 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: 17.699991 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81 - 83°C; 85 - 87 °C; 85-87°C
• Hydrophobicity(logP): 1.71

Safety Information

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

Product Information

• Purity: >95%; 95%