4-chloro-N,2-dihydroxybenzamide

• ChemBase ID: 84300
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: O=C(c1ccc(cc1O)Cl)NO
• Canonical SMILES: ONC(=O)c1ccc(cc1O)Cl
• InChI: InChI=1S/C7H6ClNO3/c8-4-1-2-5(6(10)3-4)7(11)9-12/h1-3,10,12H,(H,9,11)
• InChIKey: YNWLFKLVCQDVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,2-dihydroxybenzamide
• IUPAC Traditional name: 4-chloro-N,2-dihydroxybenzamide
• Synonyms: 4-Chloro-N,2-dihydroxybenzamide

Database IDs

• CAS Number: 61799-78-8
• MDL Number: MFCD00178744
• PubChem SID: 162071416
• PubChem CID: 2781848

CALCULATED PROPERTIES

• Acid pKa: 7.2829056
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.7641397
• LogD (pH = 7.4): 1.4112947
• Log P: 1.7711837
• Molar Refractivity: 43.6867 cm^3
• Polarizability: 16.412985 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-199(dec.)°C
• Hydrophobicity(logP): 1.62

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%