4-(3-chloro-4-methylphenyl)-2-fluorobenzoic acid

• ChemBase ID: 292214
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: O=C(c1ccc(c2ccc(C)c(Cl)c2)cc1F)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C14H10ClFO2/c1-8-2-3-9(6-12(8)15)10-4-5-11(14(17)18)13(16)7-10/h2-7H,1H3,(H,17,18)
• InChIKey: SPPWCMVOZDTVIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261901-57-8
• MDL Number: MFCD18320783
• PubChem SID: 180677745
• PubChem CID: 53226682

CALCULATED PROPERTIES

• Acid pKa: 3.3149836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3695958
• LogD (pH = 7.4): 1.1153381
• Log P: 4.5382223
• Molar Refractivity: 68.5128 cm^3
• Polarizability: 26.883305 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%