2-bromo-4-fluoro-5-hydroxybenzoic acid

• ChemBase ID: 65425
• Molecular Formular: C7H4BrFO3
• Molecular Mass: 235.0072632
• Monoisotopic Mass: 233.93278421
• SMILES: c1(c(cc(c(c1)O)F)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(O)c(cc1Br)F
• InChI: InChI=1S/C7H4BrFO3/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: NRRQMEMDKNSMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-bromo-4-fluoro-5-hydroxybenzoic acid
• Synonyms: 2-Bromo-4-fluoro-5-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD21333206
• PubChem SID: 162031164
• PubChem CID: 66545185

CALCULATED PROPERTIES

• Acid pKa: 3.185777
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.05315431
• LogD (pH = 7.4): -1.3009652
• Log P: 2.238718
• Molar Refractivity: 43.1343 cm^3
• Polarizability: 16.230782 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190 °C; 188-190°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%