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

• ChemBase ID: 6523
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: O=C(O)C(CC(F)(F)F)N
• Canonical SMILES: NC(C(=O)O)CC(F)(F)F
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)1-2(8)3(9)10/h2H,1,8H2,(H,9,10)
• InChIKey: AQPCXCOPDSEKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 2-amino-4,4,4-trifluorobutanoic acid
• Synonyms: 2-Amino-4,4,4-trifluorobutyric acid; 2-Amino-4,4,4-trifluorobutyric acid; 2-Amino-4,4,4-trifluorobutyric acid 97%; 2-氨基-4,4,4-三氟丁酸

Database IDs

• CAS Number: 15959-93-0
• MDL Number: MFCD00041417
• Beilstein Number: 1769355
• PubChem SID: 160969830
• PubChem CID: 353083

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: 260-265°C; ca 250°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%