2-amino-4,4,4-trifluorobutanoic acid hydrochloride

• ChemBase ID: 6525
• Molecular Formular: C4H7ClF3NO2
• Molecular Mass: 193.5520896
• Monoisotopic Mass: 193.01174081
• SMILES: O=C(C(CC(F)(F)F)N)O.Cl
• Canonical SMILES: NC(C(=O)O)CC(F)(F)F.Cl
• InChI: InChI=1S/C4H6F3NO2.ClH/c5-4(6,7)1-2(8)3(9)10;/h2H,1,8H2,(H,9,10);1H
• InChIKey: YJTBBIHZBGVKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluorobutanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-4,4,4-trifluorobutanoic acid hydrochloride
• Synonyms: 2-Amino-4,4,4-trifluoro-n-butyric acid hydrochloride; 4,4,4-Trifluoro-alpha-homoalanine hydrochloride; 2-Amino-4,4,4-trifluorobutanoic acid hydrochloride

Database IDs

• CAS Number: 262296-39-9; 91291-66-6
• MDL Number: MFCD00671488
• PubChem SID: 160969832
• PubChem CID: 2756566

CALCULATED PROPERTIES

• Acid pKa: 1.3757613
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4152656
• LogD (pH = 7.4): -2.4206355
• Log P: -2.4152749
• Molar Refractivity: 25.6506 cm^3
• Polarizability: 10.005599 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C; 197-199°C
• Hydrophobicity(logP): -2.831

Safety Information

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

Product Information

• Purity: 95%; 95+%