methyl 3-amino-2-(trifluoromethyl)propanoate

• ChemBase ID: 99692
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: O=C(OC)C(CN)C(F)(F)F
• Canonical SMILES: NCC(C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C5H8F3NO2/c1-11-4(10)3(2-9)5(6,7)8/h3H,2,9H2,1H3
• InChIKey: IWNHSPZURKMJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-2-(trifluoromethyl)propanoate
• IUPAC Traditional name: methyl 3-amino-2-(trifluoromethyl)propanoate
• Synonyms: Methyl 3-amino-2-(trifluoromethyl)propionate; Methyl 2-(aminomethyl)-3,3,3-trifluoro-propanoate; Methyl 3-amino-2-(trifluoromethyl)propionate; 3-氨基-2-(三氟甲基)丙酸甲酯

Database IDs

• CAS Number: 914203-47-7
• MDL Number: MFCD08457648
• PubChem SID: 24884787; 162085949
• PubChem CID: 16218171

CALCULATED PROPERTIES

• Acid pKa: 17.503645
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7687094
• LogD (pH = 7.4): -1.4741554
• Log P: 0.1428446
• Molar Refractivity: 30.9789 cm^3
• Polarizability: 11.941235 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50 °C/0.2 mmHg
• Flash Point: 101 °C; 213.8 °F
• Density: 1.345 g/mL at 25 °C
• Refractive Index: n20/D 1.374

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%
• Linear Formula: H2NCH2CH(CF3)CO2CH3

DETAILS

Sigma Aldrich - 666270

Packaging
1 g in glass bottle
250 mg in glass bottle