methyl 3-amino-4,4,4-trifluorobutanoate hydrochloride

• ChemBase ID: 99688
• Molecular Formular: C5H9ClF3NO2
• Molecular Mass: 207.5786696
• Monoisotopic Mass: 207.02739087
• SMILES: O=C(OC)CC(N)C(F)(F)F.Cl
• Canonical SMILES: COC(=O)CC(C(F)(F)F)N.Cl
• InChI: InChI=1S/C5H8F3NO2.ClH/c1-11-4(10)2-3(9)5(6,7)8;/h3H,2,9H2,1H3;1H
• InChIKey: CKVHKPQCIBOZON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-4,4,4-trifluorobutanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-4,4,4-trifluorobutanoate hydrochloride
• Synonyms: Methyl 3-amino-4,4,4-trifluorobutyrate hydrochloride; 3-Amino-4,4,4-trifluorobutanoic acid methyl ester; 3-Amino-4,4,4-trifluorobutanoic acid methyl ester hydrochloride; Methyl 3-amino-4,4,4-trifluorobutyrate hydrochloride; 3-氨基-4,4,4-三氟丁酸甲酯

Database IDs

• CAS Number: 169605-23-6
• MDL Number: MFCD09763688
• PubChem SID: 162085945
• PubChem CID: 44717682

CALCULATED PROPERTIES

• Acid pKa: 18.034164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1998684
• LogD (pH = 7.4): 0.24962184
• Log P: 0.25029454
• Molar Refractivity: 30.5922 cm^3
• Polarizability: 11.941431 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-101 °C

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: H2NCH(CF3)CH2CO2CH3 · HCl

DETAILS

Sigma Aldrich - 681458

Packaging
250 mg in glass bottle