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

• ChemBase ID: 100639
• Molecular Formular: C9H5F5O2
• Molecular Mass: 240.126816
• Monoisotopic Mass: 240.0209705
• SMILES: Fc1c(ccc(c1F)C(F)(F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H5F5O2/c10-7-4(3-6(15)16)1-2-5(8(7)11)9(12,13)14/h1-2H,3H2,(H,15,16)
• InChIKey: FIEZAAANOPOSLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00236268
• PubChem SID: 162087417
• PubChem CID: 2737084

CALCULATED PROPERTIES

• Acid pKa: 2.841809
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.16990714
• LogD (pH = 7.4): -0.7163746
• Log P: 2.7742465
• Molar Refractivity: 43.7721 cm^3
• Polarizability: 15.722361 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant