2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 93103
• Molecular Formular: C9H5ClF4O2
• Molecular Mass: 256.5814128
• Monoisotopic Mass: 255.99141996
• SMILES: Fc1c(c(ccc1Cl)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C9H5ClF4O2/c10-6-2-1-5(9(12,13)14)4(8(6)11)3-7(15)16/h1-2H,3H2,(H,15,16)
• InChIKey: HXBHODMXTYGKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)phenylacetic acid

Database IDs

• MDL Number: MFCD01631348
• PubChem SID: 162079788
• PubChem CID: 2773774

CALCULATED PROPERTIES

• Acid pKa: 2.885906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.67024505
• LogD (pH = 7.4): -0.25107872
• Log P: 3.2355893
• Molar Refractivity: 48.3605 cm^3
• Polarizability: 17.792713 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant