2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetic acid

• ChemBase ID: 98938
• Molecular Formular: C9H6F4O3
• Molecular Mass: 238.1357528
• Monoisotopic Mass: 238.02530693
• SMILES: O=C(Cc1c(c(ccc1)OC(F)(F)F)F)O
• Canonical SMILES: OC(=O)Cc1cccc(c1F)OC(F)(F)F
• InChI: InChI=1S/C9H6F4O3/c10-8-5(4-7(14)15)2-1-3-6(8)16-9(11,12)13/h1-3H,4H2,(H,14,15)
• InChIKey: QTEFUQHCNAYNNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-fluoro-3-(trifluoromethoxy)phenyl]acetic acid
• IUPAC Traditional name: [2-fluoro-3-(trifluoromethoxy)phenyl]acetic acid
• Synonyms: 2-Fluoro-3-(trifluoromethoxy)phenylacetic acid

Database IDs

• PubChem SID: 162105244
• PubChem CID: 45933733

CALCULATED PROPERTIES

• Acid pKa: 3.2182448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9246707
• LogD (pH = 7.4): -0.25737005
• Log P: 3.1848075
• Molar Refractivity: 40.6523 cm^3
• Polarizability: 16.569296 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-83°C

Safety Information

• Storage Warning: Irritant