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

• ChemBase ID: 53683
• Molecular Formular: C3H5ClF3NO2
• Molecular Mass: 179.5255096
• Monoisotopic Mass: 178.99609075
• SMILES: C(=O)(C(C(F)(F)F)N)O.Cl
• Canonical SMILES: NC(C(F)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C3H4F3NO2.ClH/c4-3(5,6)1(7)2(8)9;/h1H,7H2,(H,8,9);1H
• InChIKey: MRYBJJRPTNOPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3,3,3-trifluoropropanoic acid hydrochloride
• IUPAC Traditional name: trifluoroalanine hydrochloride; C3H4F3NO2 hydrochloride
• Synonyms: 2-Amino-3,3,3-trifluoro-propionic acid hydrochloride; 2-Amino-3,3,3-trifluoropropanoic acid hydrochloride; 2-Amino-3,3,3-trifluoropropionic acid hydrochloride; 3,3,3-Trifluoro-DL-alanine hydrochloride 97%

Database IDs

• CAS Number: 96105-72-5
• MDL Number: MFCD04973034
• PubChem SID: 162058446
• PubChem CID: 14205537

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: 186°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 90%