heptafluorobutanoyl fluoride

• ChemBase ID: 9605
• Molecular Formular: C4F8O
• Molecular Mass: 216.0294256
• Monoisotopic Mass: 215.98214038
• SMILES: O=C(C(C(C(F)(F)F)(F)F)(F)F)F
• Canonical SMILES: FC(=O)C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4F8O/c5-1(13)2(6,7)3(8,9)4(10,11)12
• InChIKey: YYXWJNBPHDUWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptafluorobutanoyl fluoride
• IUPAC Traditional name: heptafluorobutanoyl fluoride
• Synonyms: Heptafluorobutyryl fluoride; Heptafluorobutyryl fluoride 97%

Database IDs

• CAS Number: 335-42-2
• MDL Number: MFCD01631693
• PubChem SID: 160972912
• PubChem CID: 67632

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5560088
• LogD (pH = 7.4): 2.5560088
• Log P: 2.5560088
• Molar Refractivity: 22.2134 cm^3
• Polarizability: 8.575595 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 7-9°C
• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive; GAS, TOXIC BY INHALATION, CORROSIVE
• TSCA Listed: true

Product Information

• Purity: 97%