4-bromo-N,2-dihydroxybenzamide

• ChemBase ID: 45183
• Molecular Formular: C7H6BrNO3
• Molecular Mass: 232.03144
• Monoisotopic Mass: 230.95310506
• SMILES: c1(c(cc(cc1)Br)O)C(=O)NO
• Canonical SMILES: ONC(=O)c1ccc(cc1O)Br
• InChI: InChI=1S/C7H6BrNO3/c8-4-1-2-5(6(10)3-4)7(11)9-12/h1-3,10,12H,(H,9,11)
• InChIKey: PODSXAMKHIADTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,2-dihydroxybenzamide
• IUPAC Traditional name: 4-bromo-N,2-dihydroxybenzamide
• Synonyms: 4-Bromo-N,2-dihydroxybenzenecarboxamide

Database IDs

• CAS Number: 61799-79-9
• MDL Number: MFCD13193083
• PubChem SID: 162049946
• PubChem CID: 12385470

CALCULATED PROPERTIES

• Acid pKa: 7.3603716
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.92999
• LogD (pH = 7.4): 1.617511
• Log P: 1.9358916
• Molar Refractivity: 46.5047 cm^3
• Polarizability: 17.478548 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 226 (dec) °C; 225-226°(dec)

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%