ethyl 2-amino-3,3,3-trifluoropropanoate hydrochloride

• ChemBase ID: 51453
• Molecular Formular: C5H9ClF3NO2
• Molecular Mass: 207.5786696
• Monoisotopic Mass: 207.02739087
• SMILES: C(=O)(C(C(F)(F)F)N)OCC.Cl
• Canonical SMILES: CCOC(=O)C(C(F)(F)F)N.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c1-2-11-4(10)3(9)5(6,7)8;/h3H,2,9H2,1H3;1H
• InChIKey: MNFISCBCWBUTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-3,3,3-trifluoropropanoate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-3,3,3-trifluoropropanoate hydrochloride
• Synonyms: 2-Amino-3,3,3-trifluoro-propionic acid ethyl ester hydrochloride

Database IDs

• CAS Number: 193140-71-5
• MDL Number: MFCD14525479
• PubChem SID: 162056216
• PubChem CID: 45790935

CALCULATED PROPERTIES

• Acid pKa: 19.75093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5216383
• LogD (pH = 7.4): 0.5222709
• Log P: 0.52227896
• Molar Refractivity: 30.7165 cm^3
• Polarizability: 11.941582 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%