Basic information
- CAS
54009-74-4- Standard SMILES
O=P(O)(O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F- InChIKey
ZYHAJXYNHIBBEH-UHFFFAOYSA-N- Molecular formula
- C12H8F19O5P
- Average molar mass
- 624.13 g/mol
- Monoisotopic mass
- 623.9805954
Names & identifiers
- Preferred name
- 3-(Perfluorononyl)-1,2-propanediol-1-phosphate
- IUPAC
- (4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-hydroxydodecyl) dihydrogen phosphate
Names & synonyms
3-(Perfluorononyl)-1,2-propanediol-1-phosphateDTXSID5088136654009-74-4RefChem:275810DTXCID701022620ZYHAJXYNHIBBEH-UHFFFAOYSA-NNS000191204,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Nonadecafluoro-2-hydroxydodecyl dihydrogen phosphate
Database identifiers
- CAS
54009-74-4- PubChem CID
- 102422
- DTXSID
DTXSID50881366
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 87 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 24
- Rotatable bonds
- 12
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 862
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
PFAS -> Other/unspecified
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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