4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid
Basic information
- CAS
7079-86-9- Standard SMILES
O=C(O)CC(C[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F- InChIKey
MMHHDSOESNPFFR-UHFFFAOYSA-N- Molecular formula
- C7H6F7NO4
- Average molar mass
- 301.12 g/mol
- Monoisotopic mass
- 301.01850481
Names & identifiers
- Preferred name
- 4,4,5,5,6,6,6-Heptafluoro-3-(nitromethyl)hexanoic acid
- IUPAC
- 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoic acid
Names & synonyms
4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)hexanoic acid7079-86-9DTXSID60296260RefChem:284743DTXCID60247398NSC 108514NSC108514Hexanoicacid, 4,4,5,5,6,6,6-heptafluoro-3-(nitromethyl)-NSC-108514DS-011182NS00110863
Database identifiers
- CAS
7079-86-9- PubChem CID
- 268359
- DTXSID
DTXSID60296260
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 83.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 361
Experimental & physicochemical properties
PFAS
PFAS -> Other/unspecified
PFAS -> OECD Category
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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