4-bromo-2-fluoro-5-methylbenzoic acid

• ChemBase ID: 294459
• Molecular Formular: C8H6BrFO2
• Molecular Mass: 233.0344432
• Monoisotopic Mass: 231.95351965
• SMILES: O=C(O)c1cc(C)c(Br)cc1F
• Canonical SMILES: OC(=O)c1cc(C)c(cc1F)Br
• InChI: InChI=1S/C8H6BrFO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3H,1H3,(H,11,12)
• InChIKey: PJJJBQHQICIYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 415965-24-1
• MDL Number: MFCD08458245
• PubChem SID: 180679990
• PubChem CID: 34174587

CALCULATED PROPERTIES

• Acid pKa: 3.2745018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8486799
• LogD (pH = 7.4): -0.37567285
• Log P: 3.0557046
• Molar Refractivity: 46.1946 cm^3
• Polarizability: 17.207975 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%