2,2,3,3,4,4,4-heptafluoro-N-methyl-N-(trimethylsilyl)butanamide

• ChemBase ID: 100590
• Molecular Formular: C8H12F7NOSi
• Molecular Mass: 299.2613024
• Monoisotopic Mass: 299.05763808
• SMILES: N([Si](C)(C)C)(C)C(=O)C(C(F)(F)C(F)(F)F)(F)F
• Canonical SMILES: CN([Si](C)(C)C)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H12F7NOSi/c1-16(18(2,3)4)5(17)6(9,10)7(11,12)8(13,14)15/h1-4H3
• InChIKey: CMXKINNDZCNCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-(trimethylsilyl)butanamide
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluoro-N-methyl-N-(trimethylsilyl)butanamide
• Synonyms: MSHFBA; N-Methyl-N-(trimethylsilyl)heptafluorobutyramide; N-Trimethylsilyl-N-methylheptafluorobutyramide; N-Methyl-N-trimethylsilylheptafluorobutyramide; N-三甲基硅烷基-N-甲基七氟丁酰胺; N-甲基-N-三甲基硅烷基七氟丁酰胺

Database IDs

• CAS Number: 53296-64-3
• MDL Number: MFCD00077822
• Beilstein Number: 6512894
• PubChem SID: 24885935; 162087341
• PubChem CID: 2775707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6984
• LogD (pH = 7.4): 3.6984
• Log P: 3.6984
• Molar Refractivity: 46.2491 cm^3
• Polarizability: 18.961826 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148 °C(lit.)
• Flash Point: 33 °C; 91.4 °F
• Density: 1.254 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.353; n20/D 1.353(lit.)

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• 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
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥90% (GC); 90%
• Grade: for GC derivatization; technical grade
• Linear Formula: CF3CF2CF2CON(CH3)Si(CH3)3

DETAILS

Sigma Aldrich - 69484

Other Notes
Silylating agent for use in GC-analyses. It interferes least with flame-ionization detectors1,2
Packaging
1, 5 mL in glass bottle