2-[(3-fluoro-4-methylphenyl)methyl]benzoic acid

• ChemBase ID: 310650
• Molecular Formular: C15H13FO2
• Molecular Mass: 244.2609232
• Monoisotopic Mass: 244.08995788
• SMILES: C(=O)(c1c(Cc2cc(c(cc2)C)F)cccc1)O
• Canonical SMILES: OC(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H13FO2/c1-10-6-7-11(9-14(10)16)8-12-4-2-3-5-13(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)
• InChIKey: NONIPMXEAJZBOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-fluoro-4-methylphenyl)methyl]benzoic acid
• IUPAC Traditional name: 2-[(3-fluoro-4-methylphenyl)methyl]benzoic acid
• Synonyms: 2-(3-fluoro-4-methylbenzyl)benzoic acid

Database IDs

• CAS Number: 313505-74-7
• MDL Number: MFCD00559268

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7026737
• LogD (pH = 7.4): 1.128996
• Log P: 4.378746
• Molar Refractivity: 68.309 cm^3
• Polarizability: 25.431902 Å^3
• Polar Surface Area: 37.3 Å^2