5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole
Basic information
- CAS
150433-22-0- Standard SMILES
CC(C)(C)c1cc(C(F)(F)F)[nH]n1- InChIKey
YIEPWAOKLZRBEL-UHFFFAOYSA-N- Molecular formula
- C8H11F3N2
- Average molar mass
- 192.18 g/mol
- Monoisotopic mass
- 192.08743285
Names & identifiers
- Preferred name
- 5-tert-Butyl-3-(trifluoromethyl)-1H-pyrazole
- IUPAC
- 3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole
- English name
- 5-(tert-Butyl)-3-(trifluoromethyl)-1H-pyrazole
- Molecular formula
- C8H11F3N2
- Molecular weight
- 192.18
Names & synonyms
5-tert-butyl-3-(trifluoromethyl)-1H-pyrazoleRefChem:537870692-321-3150433-22-05-(tert-Butyl)-3-(trifluoromethyl)-1H-pyrazole3-tert-butyl-5-(trifluoromethyl)-1H-pyrazole5-Tert-Butyl-3-(Trifluoromethyl)PyrazoleMFCD007290443-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazole3-tert-Butyl-5-trifluoromethyl-1H-pyrazole5-(T-BUTYL)-3-(TRIFLUOROMETHYL)-1H-PYRAZOLE1H-pyrazole, 5-(1,1-dimethylethyl)-3-(trifluoromethyl)-
Show more names
JFD 02132EU-0052915ZINC02491822ZINC04567311A2636/0112229SR-01000642638-1AKOS BBS-00001942
1H-Pyrazole, 3-(1,1-dimethylethyl)-5-(trifluoromethyl)-5(3)-tert-Butyl-3(5)-(trifluoromethyl)pyrazoleMaybridge1_004343SCHEMBL1120022SCHEMBL1120183SCHEMBL1774464SCHEMBL22327730HMS553N11
Database identifiers
- CAS
150433-22-0- PubChem CID
- 600756
- DTXSID
DTXSID70344963- EC Number
- 692-321-3
- Nikkaji
- J3.020.758K、J3.593.663G
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 178 °C · 178 °C
- Boiling point
- 206 · 206.0±35.0 °C(Predicted)
- Density
- 1.192 · 1.192±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- form
- solid
- pka
- 11.36 · 11.36±0.10(Predicted)
- color
- White
- CAS DataBase Reference
- 150433 · 150433-22-0(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- hs_code
- 2933199090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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