2-(2-chloro-6-fluorobenzamido)-5-methylbenzoic acid

• ChemBase ID: 272130
• Molecular Formular: C15H11ClFNO3
• Molecular Mass: 307.7041432
• Monoisotopic Mass: 307.04114912
• SMILES: C(=O)(c1c(Cl)cccc1F)Nc1c(C(=O)O)cc(cc1)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)O)NC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C15H11ClFNO3/c1-8-5-6-12(9(7-8)15(20)21)18-14(19)13-10(16)3-2-4-11(13)17/h2-7H,1H3,(H,18,19)(H,20,21)
• InChIKey: XULRKAYFPGGBER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-6-fluorobenzamido)-5-methylbenzoic acid
• IUPAC Traditional name: 2-(2-chloro-6-fluorobenzamido)-5-methylbenzoic acid
• Synonyms: 2-[(2-chloro-6-fluorobenzene)amido]-5-methylbenzoic acid

Database IDs

• MDL Number: MFCD13373379
• PubChem SID: 164328040
• PubChem CID: 29547186

CALCULATED PROPERTIES

• Acid pKa: 3.5491447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6885023
• LogD (pH = 7.4): 1.2726878
• Log P: 4.6328816
• Molar Refractivity: 78.9101 cm^3
• Polarizability: 28.68638 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 3.528

Product Information

• Purity: 95%