3-amino-4,4,4-trifluorobutanoic acid

• ChemBase ID: 6524
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: O=C(O)CC(C(F)(F)F)N
• Canonical SMILES: NC(C(F)(F)F)CC(=O)O
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)
• InChIKey: XRXQOEWWPPJVII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4,4,4-trifluorobutanoic acid
• IUPAC Traditional name: 3-amino-4,4,4-trifluorobutanoic acid
• Synonyms: 3-Amino-4,4,4-trifluorobutyric acid; 3-Amino-4,4,4-trifluorobutyric acid 97%; 4,4,4-Trifluoro-β-homoalanine; 3-Amino-4,4,4-trifluorobutyric acid; 4,4,4-三氟-β-高丙氨酸; 3-氨基-4,4,4-三氟丁酸

Database IDs

• CAS Number: 584-20-3
• MDL Number: MFCD00041413
• Beilstein Number: 1764276
• PubChem SID: 160969831; 24885906
• PubChem CID: 342970

CALCULATED PROPERTIES

• Acid pKa: 2.9699633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1286368
• LogD (pH = 7.4): -3.2401707
• Log P: -1.9310094
• Molar Refractivity: 25.8231 cm^3
• Polarizability: 10.005999 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-182 °C(lit.); 185-190°C; ca 184°C dec.

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 36/37/38-43
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: ≥98.0% (TLC); 97%
• Linear Formula: CF3CH(NH2)CH2COOH