3-(3-bromo-4-fluorophenyl)-2-methylpropanoic acid

• ChemBase ID: 239557
• Molecular Formular: C10H10BrFO2
• Molecular Mass: 261.0876032
• Monoisotopic Mass: 259.98481978
• SMILES: C(=O)(C(Cc1cc(c(cc1)F)Br)C)O
• Canonical SMILES: OC(=O)C(Cc1ccc(c(c1)Br)F)C
• InChI: InChI=1S/C10H10BrFO2/c1-6(10(13)14)4-7-2-3-9(12)8(11)5-7/h2-3,5-6H,4H2,1H3,(H,13,14)
• InChIKey: WLIWVRUIZXCMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-bromo-4-fluorophenyl)-2-methylpropanoic acid
• IUPAC Traditional name: 3-(3-bromo-4-fluorophenyl)-2-methylpropanoic acid
• Synonyms: 3-(3-bromo-4-fluorophenyl)-2-methylpropanoic acid

Database IDs

• MDL Number: MFCD12794500
• PubChem SID: 164295467
• PubChem CID: 61129881

CALCULATED PROPERTIES

• Acid pKa: 3.2386398
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2690856
• LogD (pH = 7.4): 0.07161123
• Log P: 3.5100036
• Molar Refractivity: 54.3803 cm^3
• Polarizability: 20.879227 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.218

Product Information

• Purity: 95%