2-[4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 100701
• Molecular Formular: C10H7ClF4O2
• Molecular Mass: 270.6079928
• Monoisotopic Mass: 270.00707002
• SMILES: OC(=O)Cc1c(c(c(cc1C(F)(F)F)Cl)C)F
• Canonical SMILES: OC(=O)Cc1c(F)c(C)c(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C10H7ClF4O2/c1-4-7(11)3-6(10(13,14)15)5(9(4)12)2-8(16)17/h3H,2H2,1H3,(H,16,17)
• InChIKey: QAURHPNOSJKSEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [4-chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 4-Chloro-2-fluoro-3-methyl-6-(trifluoromethyl)phenylacetic acid 98%

Database IDs

• MDL Number: MFCD03701046
• PubChem SID: 162087811
• PubChem CID: 40423752

CALCULATED PROPERTIES

• Acid pKa: 3.1017568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3800077
• LogD (pH = 7.4): 0.28781977
• Log P: 3.7490106
• Molar Refractivity: 53.4017 cm^3
• Polarizability: 19.470318 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant