pentafluoropropanamide

• ChemBase ID: 9703
• Molecular Formular: C3H2F5NO
• Molecular Mass: 163.046096
• Monoisotopic Mass: 163.00565479
• SMILES: O=C(C(C(F)(F)F)(F)F)N
• Canonical SMILES: NC(=O)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C3H2F5NO/c4-2(5,1(9)10)3(6,7)8/h(H2,9,10)
• InChIKey: KQTOYEUYHXUEDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentafluoropropanamide
• IUPAC Traditional name: pentafluoropropanamide
• Synonyms: Pentafluoropropionamide; 2,2,3,3,3-Pentafluoropropanamide; 2,2,3,3,3-Pentafluoropropionamide,; Perfluoropropanamide 97%; 2,2,3,3,3-Pentafluoropropionamide; 2,2,3,3,3-pentafluoropropanamide; 五氟丙胺

Database IDs

• CAS Number: 354-76-7
• EC Number: 206-569-3
• MDL Number: MFCD00039771
• Beilstein Number: 1773386
• PubChem SID: 160973010
• PubChem CID: 67722

CALCULATED PROPERTIES

• Acid pKa: 5.2206354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0027345
• LogD (pH = 7.4): 1.0783901
• Log P: 0.802683
• Molar Refractivity: 20.1441 cm^3
• Polarizability: 7.603076 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C; 92-97°C; 95°C
• Hydrophobicity(logP): 1.74

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: true; 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: 95%; 97%