2-(trifluoromethoxy)acetic acid

• ChemBase ID: 281394
• Molecular Formular: C3H3F3O3
• Molecular Mass: 144.0493296
• Monoisotopic Mass: 144.00342862
• SMILES: C(OCC(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)COC(F)(F)F
• InChI: InChI=1S/C3H3F3O3/c4-3(5,6)9-1-2(7)8/h1H2,(H,7,8)
• InChIKey: CZXZCEUXKFLRHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethoxy)acetic acid
• IUPAC Traditional name: (trifluoromethoxy)acetic acid
• Synonyms: (trifluoromethoxy)acetic acid

Database IDs

• MDL Number: MFCD11858185
• PubChem SID: 180666925
• PubChem CID: 39872368

CALCULATED PROPERTIES

• Acid pKa: 2.5820029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6321617
• LogD (pH = 7.4): -2.3163657
• Log P: 1.1913157
• Molar Refractivity: 15.7042 cm^3
• Polarizability: 7.6954503 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.718

Product Information

• Purity: 95%