2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetic acid

• ChemBase ID: 15289
• Molecular Formular: C9H3F7O2
• Molecular Mass: 276.1077424
• Monoisotopic Mass: 276.00212688
• SMILES: C(=O)(Cc1c(c(c(c(c1F)F)C(F)(F)F)F)F)O
• Canonical SMILES: OC(=O)Cc1c(F)c(F)c(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H3F7O2/c10-5-2(1-3(17)18)6(11)8(13)4(7(5)12)9(14,15)16/h1H2,(H,17,18)
• InChIKey: XFHNUTKYNIQKJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetic acid
• IUPAC Traditional name: [2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetic acid
• Synonyms: 4-(Perfluorotolyl)acetic acid; 2,3,5,6-Tetrafluoro-4-(trifluoromethyl)phenylacetic acid

Database IDs

• MDL Number: MFCD00559327
• PubChem SID: 160978596
• PubChem CID: 283339

CALCULATED PROPERTIES

• Acid pKa: 1.9078178
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19912456
• LogD (pH = 7.4): -0.465112
• Log P: 3.0596504
• Molar Refractivity: 44.2049 cm^3
• Polarizability: 15.760296 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%