2-(2,5-dimethylbenzoyl)benzoic acid

• ChemBase ID: 231523
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: C(=O)(c1c(C(=O)O)cccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)c1ccccc1C(=O)O)C
• InChI: InChI=1S/C16H14O3/c1-10-7-8-11(2)14(9-10)15(17)12-5-3-4-6-13(12)16(18)19/h3-9H,1-2H3,(H,18,19)
• InChIKey: ZQICWAIMLICSMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethylbenzoyl)benzoic acid
• IUPAC Traditional name: 2-(2,5-dimethylbenzoyl)benzoic acid
• Synonyms: 2-(2,5-Dimethyl-benzoyl)-benzoic acid

Database IDs

• CAS Number: 60288-22-4
• MDL Number: MFCD00043499
• PubChem SID: 164287433
• PubChem CID: 288085

CALCULATED PROPERTIES

• Acid pKa: 3.477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.103249
• LogD (pH = 7.4): 0.734897
• Log P: 4.1170244
• Molar Refractivity: 73.9721 cm^3
• Polarizability: 27.828032 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%