2-(3,4-dimethylbenzoyl)benzoic acid

• ChemBase ID: 233696
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C(c1ccccc1C(=O)O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H14O3/c1-10-7-8-12(9-11(10)2)15(17)13-5-3-4-6-14(13)16(18)19/h3-9H,1-2H3,(H,18,19)
• InChIKey: AYVFSZDAFPVJOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(3,4-dimethylbenzoyl)benzoic acid
• Synonyms: 2-(3,4-dimethylbenzoyl)benzoic acid

Database IDs

• CAS Number: 2159-42-4
• MDL Number: MFCD00121437
• PubChem SID: 164289606
• PubChem CID: 304868

CALCULATED PROPERTIES

• Acid pKa: 3.4858043
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1117063
• LogD (pH = 7.4): 0.73744804
• Log P: 4.1170244
• Molar Refractivity: 73.9721 cm^3
• Polarizability: 27.82746 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 3.336

Product Information

• Purity: 95%