2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoic acid

• ChemBase ID: 271848
• Molecular Formular: C14H10F2O3
• Molecular Mass: 264.2242064
• Monoisotopic Mass: 264.05980062
• SMILES: c1(c(cc(c2c(cc(cc2)OC)F)cc1)F)C(=O)O
• Canonical SMILES: COc1ccc(c(c1)F)c1ccc(c(c1)F)C(=O)O
• InChI: InChI=1S/C14H10F2O3/c1-19-9-3-5-10(13(16)7-9)8-2-4-11(14(17)18)12(15)6-8/h2-7H,1H3,(H,17,18)
• InChIKey: FRIJTPHMEJFKSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoic acid
• IUPAC Traditional name: 2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoic acid
• Synonyms: 2-fluoro-4-(2-fluoro-4-methoxyphenyl)benzoic acid

Database IDs

• MDL Number: MFCD12859539
• PubChem SID: 164327758
• PubChem CID: 50989229

CALCULATED PROPERTIES

• Acid pKa: 3.2444692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1703697
• LogD (pH = 7.4): -0.031496942
• Log P: 3.4057868
• Molar Refractivity: 65.3464 cm^3
• Polarizability: 25.47933 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 3.872

Product Information

• Purity: 95%