4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid
Basic information
- CAS
129590-24-5- Standard SMILES
O=C(O)c1ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc1- InChIKey
NBWPDELDSTZRMV-UHFFFAOYSA-N- Molecular formula
- C11H7F7O3
- Average molar mass
- 320.16 g/mol
- Monoisotopic mass
- 320.02834122
Names & identifiers
- Preferred name
- 4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid
- IUPAC
- 4-(2,2,3,3,4,4,4-heptafluorobutoxy)benzoic acid
- English name
- 4-(2,2,3,3,4,4,4-Heptafluoro-butoxy)-benzoic acid
- Molecular formula
- C11H7F7O3
- Molecular weight
- 320.16
Names & synonyms
4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid129590-24-5DTXSID80895916RefChem:286831DTXCID601325411SCHEMBL9143125NS001117684-(2,2,3,3,4,4,4-Heptafluoro-butoxy)-benzoic acidBenzoic acid, 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-
Database identifiers
- CAS
129590-24-5- PubChem CID
- 14717643
- DTXSID
DTXSID80895916- Nikkaji
- J814.920H
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 5
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 373
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Physicochemical properties
- EPA Substance Registry System
- 4 · 4-(2,2,3,3,4,4,4-Heptafluorobutoxy)benzoic acid (129590-24-5)
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
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Related reactions
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Compound notes
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