ethyl 3-amino-4,4,4-trifluorobutanoate

• ChemBase ID: 97183
• Molecular Formular: C6H10F3NO2
• Molecular Mass: 185.1443096
• Monoisotopic Mass: 185.06636323
• SMILES: O(C(=O)CC(C(F)(F)F)N)CC
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)N
• InChI: InChI=1S/C6H10F3NO2/c1-2-12-5(11)3-4(10)6(7,8)9/h4H,2-3,10H2,1H3
• InChIKey: KGUOZZWGWBBRRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-4,4,4-trifluorobutanoate
• IUPAC Traditional name: ethyl 3-amino-4,4,4-trifluorobutanoate
• Synonyms: 3-Amino-4,4,4-trifluorobutyric acid ethyl ester; Ethyl 3-amino-4,4,4-trifluorobutyrate; Ethyl 3-amino-4,4,4-trifluorobutyrate; Ethyl 3-amino-4,4,4-trifluorobutanoate 95%; 3-氨基-4,4,4-三氟丁酸乙酯

Database IDs

• CAS Number: 170804-18-9
• EC Number: 000-000-0
• MDL Number: MFCD01075754
• Beilstein Number: 6136102
• PubChem SID: 162083795
• PubChem CID: 2774311

CALCULATED PROPERTIES

• Acid pKa: 18.033964
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.556677
• LogD (pH = 7.4): 0.6064298
• Log P: 0.6071025
• Molar Refractivity: 35.3408 cm^3
• Polarizability: 13.696274 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C/4mm; 70-71°C/4mm
• Refractive Index: 1.3831

Safety Information

• Storage Warning: Air Sensitive; Flammable
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%