2-(2,2,2-trifluoroethoxy)acetic acid

• ChemBase ID: 257873
• Molecular Formular: C4H5F3O3
• Molecular Mass: 158.0759096
• Monoisotopic Mass: 158.01907868
• SMILES: C(F)(F)(F)COCC(=O)O
• Canonical SMILES: OC(=O)COCC(F)(F)F
• InChI: InChI=1S/C4H5F3O3/c5-4(6,7)2-10-1-3(8)9/h1-2H2,(H,8,9)
• InChIKey: ICSOIMDWVVEKBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 675-67-2
• MDL Number: MFCD02322998
• PubChem SID: 164313783
• PubChem CID: 4738453

CALCULATED PROPERTIES

• Acid pKa: 2.993716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9106712
• LogD (pH = 7.4): -2.917704
• Log P: 0.557629
• Molar Refractivity: 24.5472 cm^3
• Polarizability: 9.36739 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%