3-bromo-4-fluoro-2-hydroxybenzoic acid

• ChemBase ID: 98089
• Molecular Formular: C7H4BrFO3
• Molecular Mass: 235.0072632
• Monoisotopic Mass: 233.93278421
• SMILES: OC(=O)c1c(c(c(cc1)F)Br)O
• Canonical SMILES: OC(=O)c1ccc(c(c1O)Br)F
• InChI: InChI=1S/C7H4BrFO3/c8-5-4(9)2-1-3(6(5)10)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: XJOVOKRFTGFCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-fluoro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-bromo-4-fluoro-2-hydroxybenzoic acid
• Synonyms: 3-Bromo-4-fluorosalicylic acid; 3-Bromo-4-fluoro-2-hydroxybenzoic acid

Database IDs

• PubChem SID: 162105147
• PubChem CID: 53395664

CALCULATED PROPERTIES

• Acid pKa: 2.7988524
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.2467629
• LogD (pH = 7.4): -0.61388093
• Log P: 2.888718
• Molar Refractivity: 43.1343 cm^3
• Polarizability: 16.24241 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic