2-[6-chloro-2,3-difluoro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 97230
• Molecular Formular: C9H4ClF5O2
• Molecular Mass: 274.571876
• Monoisotopic Mass: 273.98199815
• SMILES: Fc1c(cc(c(c1F)CC(=O)O)Cl)C(F)(F)F
• Canonical SMILES: OC(=O)Cc1c(Cl)cc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H4ClF5O2/c10-5-2-4(9(13,14)15)8(12)7(11)3(5)1-6(16)17/h2H,1H2,(H,16,17)
• InChIKey: RKDAPGJKYMNPFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03701042
• PubChem SID: 162083841
• PubChem CID: 40423748

CALCULATED PROPERTIES

• Acid pKa: 2.4406488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44526178
• LogD (pH = 7.4): -0.13533403
• Log P: 3.3782911
• Molar Refractivity: 48.5769 cm^3
• Polarizability: 17.747042 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant