4-[4-(acetyloxy)-3-chlorophenyl]benzoic acid

• ChemBase ID: 230774
• Molecular Formular: C15H11ClO4
• Molecular Mass: 290.69844
• Monoisotopic Mass: 290.03458651
• SMILES: C(=O)(c1ccc(c2cc(c(OC(=O)C)cc2)Cl)cc1)O
• Canonical SMILES: CC(=O)Oc1ccc(cc1Cl)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H11ClO4/c1-9(17)20-14-7-6-12(8-13(14)16)10-2-4-11(5-3-10)15(18)19/h2-8H,1H3,(H,18,19)
• InChIKey: LTINICLCEOTVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(acetyloxy)-3-chlorophenyl]benzoic acid
• IUPAC Traditional name: 4-[4-(acetyloxy)-3-chlorophenyl]benzoic acid
• Synonyms: 4'-Acetoxy-3'-chloro-biphenyl-4-carboxylic acid

Database IDs

• MDL Number: MFCD01910131
• PubChem SID: 164286684
• PubChem CID: 2385958

CALCULATED PROPERTIES

• Acid pKa: 4.0717964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0486748
• LogD (pH = 7.4): 0.37290624
• Log P: 3.4893599
• Molar Refractivity: 74.3876 cm^3
• Polarizability: 29.914406 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 3.766

Product Information

• Purity: 95%