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

• ChemBase ID: 98132
• Molecular Formular: C5H8F3NO2
• Molecular Mass: 171.1177296
• Monoisotopic Mass: 171.05071316
• SMILES: O(C)C(=O)CC(C(F)(F)F)N
• Canonical SMILES: COC(=O)CC(C(F)(F)F)N
• InChI: InChI=1S/C5H8F3NO2/c1-11-4(10)2-3(9)5(6,7)8/h3H,2,9H2,1H3
• InChIKey: YOBIFUUUJYCCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 748746-28-3
• MDL Number: MFCD09265033
• PubChem SID: 24884788; 162084593
• PubChem CID: 10855938

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

• Boiling Point: 50 °C/1 mmHg; 50°C/1mm
• Density: 1.293; 1.293 g/mL at 25 °C
• Refractive Index: 1.3780; n20/D 1.378

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 666289

Packaging
1 g in glass bottle
250 mg in glass bottle