Basic information
- CAS
82633-52-1- Standard SMILES
FC(F)(F)C(F)(F)C(F)(F)c1[nH]nc(-c2ccccc2)c1Br- InChIKey
CACZUFHSOSHVMU-UHFFFAOYSA-N- Molecular formula
- C12H6BrF7N2
- Average molar mass
- 391.08 g/mol
- Monoisotopic mass
- 389.96026
Names & identifiers
- Preferred name
- 4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
- IUPAC
- 4-bromo-5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole
- English name
- 4-Bromo-3-(heptafluoroprop-1-yl)-5-(phenyl)pyrazole
- Molecular formula
- C12H6BrF7N2
- Molecular weight
- 391.08
Names & synonyms
82633-52-14-Bromo-3-(heptafluoroprop-1-yl)-5-(phenyl)pyrazole4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazoleMFCD001537034-bromo-5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-pyrazole4-Bromo-3(5)-heptafluoropropyl-5(3)-phenylpyrazole4-Bromo-3-(perfluoropropyl)-5-phenyl-1H-pyrazoleC12H6BrF7N2DTXSID70896199AKOS016015236NS00111464NS00112381
Show more names
4-BROMO-3-PERFLUOROPROPYL-5-PHENYLPYRAZOLE4-Bromo-5-(perfluoropropyl)-3-phenyl-1h-pyrazole4-Bromo-3-(heptafluoroprop-1-yl)-5-(phenyl)pyrazole97%4-Bromo-3-(heptafluoroprop-1-yl)-5-(phenyl)pyrazole 97%1H-Pyrazole, 4-bromo-3-(1,1,2,2,3,3,3-heptafluoropropyl)-5-phenyl-
4-bromo-3-(heptafluoro-1-propyl)-5-(phenyl)pyrazole
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 395
Experimental & physicochemical properties
PFAS
PFAS -> OECD Category
PFAS -> Other/unspecified
Physicochemical properties
- Melting point
- 123 · 123-124°C
- Boiling point
- 349.2 · 349.2±42.0 °C(Predicted)
- Density
- 1.694 · 1.694±0.06 g/cm3(Predicted)
- pka
- 8.71 · 8.71±0.50(Predicted)
- EPA Substance Registry System
- 4 · 4-Bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole (82633-52-1)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- Hazard Note
- Irritant
- HS Code
- 2933199090 · 2933199090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2933199090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
Chemistry & industry
Uses & manufacturing
Use ClassificationPFAS (per- and polyfluoroalkyl substances) -> OECD Category
Suppliers6 total
常州新氟化学有限公司0519-85528066; 13275212658 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
中科双航化学（大连）有限公司+86-411-66858498 13941194417 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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