3-bromo-N-hydroxybenzamide

• ChemBase ID: 262956
• Molecular Formular: C7H6BrNO2
• Molecular Mass: 216.03204
• Monoisotopic Mass: 214.95819044
• SMILES: C(=O)(c1cc(Br)ccc1)NO
• Canonical SMILES: ONC(=O)c1cccc(c1)Br
• InChI: InChI=1S/C7H6BrNO2/c8-6-3-1-2-5(4-6)7(10)9-11/h1-4,11H,(H,9,10)
• InChIKey: PQVYIMXUQABVAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-hydroxybenzamide
• IUPAC Traditional name: 3-bromo-N-hydroxybenzamide
• Synonyms: 3-bromo-N-hydroxybenzamide

Database IDs

• MDL Number: MFCD09946051
• PubChem SID: 164318866
• PubChem CID: 15046838

CALCULATED PROPERTIES

• Acid pKa: 9.612689
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5894237
• LogD (pH = 7.4): 1.5868157
• Log P: 1.589457
• Molar Refractivity: 44.5238 cm^3
• Polarizability: 16.762802 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.32

Product Information

• Purity: 95%