4-bromo-2-fluoro-3-methoxybenzoic acid

• ChemBase ID: 95135
• Molecular Formular: C8H6BrFO3
• Molecular Mass: 249.0338432
• Monoisotopic Mass: 247.94843427
• SMILES: O=C(c1c(c(c(cc1)Br)OC)F)O
• Canonical SMILES: COc1c(Br)ccc(c1F)C(=O)O
• InChI: InChI=1S/C8H6BrFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3H,1H3,(H,11,12)
• InChIKey: FJOKKTOXWITJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-3-methoxybenzoic acid
• IUPAC Traditional name: 4-bromo-2-fluoro-3-methoxybenzoic acid
• Synonyms: 4-Bromo-2-fluoro-3-methoxybenzoic acid; 4-Bromo-2-fluoro-3-methoxy-benzoic acid

Database IDs

• CAS Number: 194804-92-7
• MDL Number: MFCD06656802
• PubChem SID: 162081785
• PubChem CID: 16102676

CALCULATED PROPERTIES

• Acid pKa: 3.0406024
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.04082112
• LogD (pH = 7.4): -1.0849574
• Log P: 2.384612
• Molar Refractivity: 47.6166 cm^3
• Polarizability: 18.064697 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/light Sensitive/Air Sensitive

Product Information

• Purity: 97%