2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanoyl)-N-methylbutanamide

• ChemBase ID: 97121
• Molecular Formular: C9H3F14NO2
• Molecular Mass: 423.1032648
• Monoisotopic Mass: 422.99402342
• SMILES: N(C)(C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)C(C(F)(F)C(F)(F)F)(F)F
• Canonical SMILES: CN(C(=O)C(C(C(F)(F)F)(F)F)(F)F)C(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H3F14NO2/c1-24(2(25)4(10,11)6(14,15)8(18,19)20)3(26)5(12,13)7(16,17)9(21,22)23/h1H3
• InChIKey: BCQYNSPESDDJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanoyl)-N-methylbutanamide
• IUPAC Traditional name: 2,2,3,3,4,4,4-heptafluoro-N-(heptafluorobutanoyl)-N-methylbutanamide
• Synonyms: N-Methylbis(heptafluorobutyramide); MBHFBA; N-Methyl-bis-perfluorobutyramide; N-Methyl-bis-heptafluorobutyramide; N-METHYL-bis-HEPTAFLUOROBUTYRAMIDE; N-甲基双全氟丁酰胺; N-甲基-双-七氟丁酰胺

Database IDs

• CAS Number: 73980-71-9
• MDL Number: MFCD00049280
• Beilstein Number: 6986874
• PubChem SID: 162083738; 24887281
• PubChem CID: 597974

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.249224
• LogD (pH = 7.4): 4.249224
• Log P: 4.249224
• Molar Refractivity: 49.6209 cm^3
• Polarizability: 18.911093 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.686; 1.686 g/mL at 20 °C(lit.)
• Refractive Index: 1.323; n20/D 1.323

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96.0% (GC)
• Quality: for GC/MS derivatization
• Empirical Formula (Hill Notation): C9H3F14NO2

DETAILS

MP Biomedicals - 05204343

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 78268

Other Notes
Derivatizing agent for amines, alcohols and thiols, forming neutral butyramide1