2,2,2-trifluoro-N-methyl-N-[tris(2H3)methylsilyl]acetamide

• ChemBase ID: 157406
• Molecular Formular: C6H12F3NOSi
• Molecular Mass: 199.2462896
• Monoisotopic Mass: 199.0640252
• SMILES: C[Si](C)(C)N(C)C(=O)C(F)(F)F
• Canonical SMILES: CN([Si](C)(C)C)C(=O)C(F)(F)F
• InChI: InChI=1S/C6H12F3NOSi/c1-10(12(2,3)4)5(11)6(7,8)9/h1-4H3
• InChIKey: MSPCIZMDDUQPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-methyl-N-[tris(^2H₃)methylsilyl]acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-methyl-N-[tris(^2H₃)methylsilyl]acetamide
• Synonyms: MSTFA-d9; N-(Trimethyl-d9-silyl)-N-methyltrifluoroacetamide; N-Methyl-N-(trimethyl-d9-silyl)trifluoroacetamide; 2,2,2-Trifluoro-N-methyl-N-(trimethylsilyl-d9)acetamide; MSTFA; N-Methyl-N-(trimethyl-d9)silyltrifluoracetamide; NSC 339701-d9; N-Methyl-N-(trimethylsilyl)trifluoroacetamide-d9; N-(三甲基-d9-硅烷基)-N-甲基三氟乙酰胺; N-甲基-N-(三甲基-d9-硅烷基)三氟乙酰胺

Database IDs

• CAS Number: 945623-67-6
• MDL Number: MFCD06658770
• PubChem SID: 162251543
• PubChem CID: 71312469

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0294
• LogD (pH = 7.4): 2.0294
• Log P: 2.0294
• Molar Refractivity: 36.9131 cm^3
• Polarizability: 15.473485 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Colorless Oil
• Flash Point: 26 °C; 78.8 °F
• Mass Shift: M+9

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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: ≥94.0% (GC)
• Grade: for GC derivatization
• Isotopic Purity: 99 atom % D
• Empirical Formula (Hill Notation): C6D9H3F3NOSi

DETAILS

Toronto Research Chemicals - M331127

A new labelled metabolite of Famprofazone in humans.

REFERENCES

• Caldwell, J., et al.: Biochem. J., 129, 11 (1972)
• Oh, E., et al.: Xenobiotica, 22, 377 (1972)
• Shin, H.S., et al.: J. Anal. Toxicol., 22, 55 (1972)