heptafluorobutanamide

• ChemBase ID: 97381
• Molecular Formular: C4H2F7NO
• Molecular Mass: 213.0536024
• Monoisotopic Mass: 213.00246123
• SMILES: FC(F)(C(F)(F)C(C(=O)N)(F)F)F
• Canonical SMILES: NC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4H2F7NO/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H2,12,13)
• InChIKey: FOBJABJCODOMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanamide
• IUPAC Traditional name: heptafluorobutanamide
• Synonyms: HEPTAFLUOROBUTYRAMIDE; Heptafluorobutyramide; 2,2,3,3,4,4,4-Heptafluorobutanamide 97%; Heptafluorobutyramide; 七氟丁酰胺

Database IDs

• CAS Number: 662-50-0
• EC Number: 211-553-4
• MDL Number: MFCD00039773
• Beilstein Number: 1790527
• PubChem SID: 162083991
• PubChem CID: 12626

CALCULATED PROPERTIES

• Acid pKa: 4.498447
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7614132
• LogD (pH = 7.4): 1.7801245
• Log P: 1.5033257
• Molar Refractivity: 24.8121 cm^3
• Polarizability: 9.5092125 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106°C; 103-105°C

Safety Information

• Storage Warning: Irritant
• RTECS: ES4725000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05209479

MP Biomedicals Rare Chemical collection