5-bromo-4-chloro-2-hydroxybenzoic acid

• ChemBase ID: 75571
• Molecular Formular: C7H4BrClO3
• Molecular Mass: 251.46186
• Monoisotopic Mass: 249.90323367
• SMILES: Clc1c(cc(c(c1)O)C(=O)O)Br
• Canonical SMILES: OC(=O)c1cc(Br)c(cc1O)Cl
• InChI: InChI=1S/C7H4BrClO3/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2,10H,(H,11,12)
• InChIKey: XUKLAPBPFXGIOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-bromo-4-chloro-2-hydroxybenzoic acid
• Synonyms: 5-Bromo-4-chlorosalicylic acid; 5-Bromo-4-chloro-2-hydroxybenzoic acid 96%

Database IDs

• CAS Number: 142167-38-2
• MDL Number: MFCD09475899
• PubChem SID: 162040489
• PubChem CID: 11021353

CALCULATED PROPERTIES

• Acid pKa: 2.653601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58491784
• LogD (pH = 7.4): -0.15384233
• Log P: 3.3500607
• Molar Refractivity: 47.7227 cm^3
• Polarizability: 18.335165 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203-206°C

Safety Information

• Storage Warning: Irritant