5-bromo-3-chloro-2-hydroxybenzoic acid

• ChemBase ID: 279061
• Molecular Formular: C7H4BrClO3
• Molecular Mass: 251.46186
• Monoisotopic Mass: 249.90323367
• SMILES: c1(c(c(cc(c1)Br)Cl)O)C(=O)O
• Canonical SMILES: Brc1cc(Cl)c(c(c1)C(=O)O)O
• InChI: InChI=1S/C7H4BrClO3/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2,10H,(H,11,12)
• InChIKey: PVZZYFMHNMFPSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-chloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 5-bromo-3-chloro-2-hydroxybenzoic acid
• Synonyms: 5-bromo-3-chloro-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11203615
• PubChem SID: 164334971
• PubChem CID: 224466

CALCULATED PROPERTIES

• Acid pKa: 2.4579878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.43003163
• LogD (pH = 7.4): -0.1639972
• Log P: 3.3500607
• Molar Refractivity: 47.7227 cm^3
• Polarizability: 18.334112 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 3.613

Product Information

• Purity: 95%