2-amino-3,3,3-trifluoropropanoic acid

• ChemBase ID: 99946
• Molecular Formular: C3H4F3NO2
• Molecular Mass: 143.0645696
• Monoisotopic Mass: 143.01941303
• SMILES: FC(F)(F)C(N)C(=O)O
• Canonical SMILES: NC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)
• InChIKey: HMJQKIDUCWWIBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: C3H4F3NO2; trifluoroalanine
• Synonyms: 2-Amino-3,3,3-trifluoropropanoic acid; 2-Amino-3,3,3-trifluoropropionic acid; 3,3,3-Trifluoro-DL-alanine; 2-amino-3,3,3-trifluoropropanoic acid; 3,3,3-Trifluoro-DL-alanine; 3,3,3-三氟-DL-丙氨酸

Database IDs

• CAS Number: 17463-43-3
• EC Number: 241-478-2
• MDL Number: MFCD00004263
• PubChem SID: 24858604; 162086192
• PubChem CID: 2734920

CALCULATED PROPERTIES

• Acid pKa: 1.0226965
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4609828
• LogD (pH = 7.4): -3.4492784
• Log P: -1.6682074
• Molar Refractivity: 21.1988 cm^3
• Polarizability: 8.302105 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-234 °C(lit.); 231-234°C
• Hydrophobicity(logP): -2.565

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: CF3CH(NH2)CO2H

DETAILS

Sigma Aldrich - 307556

Packaging
100 mg in glass bottle