4-(3,4-dimethylphenyl)-2-fluorobenzoic acid

• ChemBase ID: 271846
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: c1(c(cc(c2cc(c(cc2)C)C)cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1F)c1ccc(c(c1)C)C
• InChI: InChI=1S/C15H13FO2/c1-9-3-4-11(7-10(9)2)12-5-6-13(15(17)18)14(16)8-12/h3-8H,1-2H3,(H,17,18)
• InChIKey: DTYQQHFUTOPXLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dimethylphenyl)-2-fluorobenzoic acid
• IUPAC Traditional name: 4-(3,4-dimethylphenyl)-2-fluorobenzoic acid
• Synonyms: 4-(3,4-dimethylphenyl)-2-fluorobenzoic acid

Database IDs

• MDL Number: MFCD12859487
• PubChem SID: 164327756
• PubChem CID: 50987622

CALCULATED PROPERTIES

• Acid pKa: 3.3202546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.283982
• LogD (pH = 7.4): 1.0258672
• Log P: 4.447599
• Molar Refractivity: 68.7492 cm^3
• Polarizability: 26.772032 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 4.602

Product Information

• Purity: 95%