Basic information
- CAS
377-00-4- Standard SMILES
O=C=NCC(F)(F)C(F)(F)C(F)(F)F- InChIKey
NLGMQMZUOBUPCW-UHFFFAOYSA-N- Molecular formula
- C5H2F7NO
- Average molar mass
- 225.06 g/mol
- Monoisotopic mass
- 225.00246082
Names & identifiers
- Preferred name
- Isocyanic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester
- IUPAC
- 1,1,1,2,2,3,3-heptafluoro-4-isocyanatobutane
- English name
- 2,2,3,3,4,4,4-Heptafluorobutyl isocyanate
- Molecular formula
- C5H2F7NO
- Molecular weight
- 225.06
Names & synonyms
377-00-4ISOCYANIC ACID, 2,2,3,3,4,4,4-HEPTAFLUOROBUTYL ESTER2,2,3,3,4,4,4-Heptafluorobutyl isocyanateBRN 1711589DTXSID101911354-04-00-00613 (Beilstein Handbook Reference)RefChem:349587DTXCID201136261,1,1,2,2,3,3-heptafluoro-4-isocyanatobutaneSCHEMBL6361615NLGMQMZUOBUPCW-UHFFFAOYSA-NNS00109130
Show more names
Butane, 1,1,1,2,2,3,3-heptafluoro-4-isocyanato-
EN300-1933798
Database identifiers
- CAS
377-00-4- PubChem CID
- 9780
- DTXSID
DTXSID10191135- Nikkaji
- J41.089F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 29.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 251
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Physicochemical properties
- EPA Substance Registry System
- 2 · Isocyanic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester (377-00-4)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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