5-(3-chlorophenyl)-2-fluorobenzoic acid

• ChemBase ID: 292229
• Molecular Formular: C13H8ClFO2
• Molecular Mass: 250.6528232
• Monoisotopic Mass: 250.0196854
• SMILES: O=C(c1cc(c2cccc(Cl)c2)ccc1F)O
• Canonical SMILES: Clc1cccc(c1)c1ccc(c(c1)C(=O)O)F
• InChI: InChI=1S/C13H8ClFO2/c14-10-3-1-2-8(6-10)9-4-5-12(15)11(7-9)13(16)17/h1-7H,(H,16,17)
• InChIKey: YGQKSQYQFCMGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)-2-fluorobenzoic acid
• Synonyms: 3'-Chloro-4-fluoro-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1261933-47-4
• MDL Number: MFCD13288085
• PubChem SID: 180677760
• PubChem CID: 53211696

CALCULATED PROPERTIES

• Acid pKa: 3.224194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7702655
• LogD (pH = 7.4): 0.5837123
• Log P: 4.024801
• Molar Refractivity: 63.4716 cm^3
• Polarizability: 25.121214 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%