3-(N-methylformamido)-2-(trifluoromethyl)propanoic acid

• ChemBase ID: 141972
• Molecular Formular: C6H8F3NO3
• Molecular Mass: 199.1278296
• Monoisotopic Mass: 199.04562778
• SMILES: CN(CC(C(=O)O)C(F)(F)F)C=O
• Canonical SMILES: O=CN(CC(C(F)(F)F)C(=O)O)C
• InChI: InChI=1S/C6H8F3NO3/c1-10(3-11)2-4(5(12)13)6(7,8)9/h3-4H,2H2,1H3,(H,12,13)
• InChIKey: WTUAFIXYDMFHQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-methylformamido)-2-(trifluoromethyl)propanoic acid
• IUPAC Traditional name: 3-(N-methylformamido)-2-(trifluoromethyl)propanoic acid
• Synonyms: 3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propanoic acid; 3-(N-Formyl-N-methylamino)-2-(trifluoromethyl)propionic acid; 3-(N-甲酰基-N-甲氨基)-2-(三氟甲基)丙酸

Database IDs

• CAS Number: 870703-89-2
• MDL Number: MFCD06411298
• PubChem SID: 24882704; 162236204
• PubChem CID: 16217701

CALCULATED PROPERTIES

• Acid pKa: 3.6612585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8454921
• LogD (pH = 7.4): -3.3297005
• Log P: -0.00922549
• Molar Refractivity: 36.0598 cm^3
• Polarizability: 13.41757 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-133 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41
• Safety Statements: 26-39
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Linear Formula: HCON(CH3)CH2CH(CF3)CO2H

DETAILS

Sigma Aldrich - 634921

Packaging
250 mg in glass bottle