2-(2-chloroacetamido)-4-fluorobenzoic acid

• ChemBase ID: 251874
• Molecular Formular: C9H7ClFNO3
• Molecular Mass: 231.6081832
• Monoisotopic Mass: 231.00984899
• SMILES: c1(c(NC(=O)CCl)cc(cc1)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1NC(=O)CCl)F
• InChI: InChI=1S/C9H7ClFNO3/c10-4-8(13)12-7-3-5(11)1-2-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: XLCRJMSTSSQFAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroacetamido)-4-fluorobenzoic acid
• IUPAC Traditional name: 2-(2-chloroacetamido)-4-fluorobenzoic acid
• Synonyms: 2-[(chloroacetyl)amino]-4-fluorobenzoic acid

Database IDs

• MDL Number: MFCD09040371
• PubChem SID: 164307784
• PubChem CID: 16227032

CALCULATED PROPERTIES

• Acid pKa: 3.7074425
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40696844
• LogD (pH = 7.4): -1.1038759
• Log P: 2.1985848
• Molar Refractivity: 53.1468 cm^3
• Polarizability: 19.293697 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.704

Product Information

• Purity: 95%