Basic information
- CAS
174842-48-9- Standard SMILES
CSc1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N- InChIKey
VCKIBRTVNGRWOF-UHFFFAOYSA-N- Molecular formula
- C10H4F6N4S
- Average molar mass
- 326.22 g/mol
- Monoisotopic mass
- 326.00608629
Names & identifiers
- Preferred name
- 5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-a]pyrimidine
- IUPAC
- 2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
- English name
- 5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-a]pyrimidine
- Molecular formula
- C10H4F6N4S
- Molecular weight
- 326.22
Names & synonyms
174842-48-95,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-a]pyrimidine2-(methylsulfanyl)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile2-(methylthio)-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)-pyrazolo[1,5-a]pyrimidine2-methylsulfanyl-5,7-bis(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrileC10H4F6N4SVCKIBRTVNGRWOF-UHFFFAOYSA-NMFCD00174391Maybridge3_003969SCHEMBL7067095DTXSID70371158
Show more names
5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-a]pyrimidine97%5,7-Bis(trifluoromethyl)-3-cyano-2-(methylthio)pyrazolo[1,5-a]pyrimidine 97%2-(methylthio)-5,7-di(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile2-(methylthio)-5,7-bis(trifluoromethyl)-3-pyrazolo[1,5-a]pyrimidinecarbonitrilePyrazolo[1,5-a]pyrimidine-3-carbonitrile, 2-(methylthio)-5,7-bis(trifluoromethyl)-
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 79.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 1
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Density
- 1.66 · 1.66±0.1 g/cm3(Predicted)
- pka
- -5.69 · -5.69±0.40(Predicted)
- CAS DataBase Reference
- 174842 · 174842-48-9(CAS DataBase Reference)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H312-H335-H332-H315
- Precautionary statements
- 280 · P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3439 · 3439
- Hazard Note
- Irritant
- HS Code
- 2933998090 · 2933998090
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
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 3439
- hs_code
- 2933998090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36/37/39
- Hazard statements
- H319-H302-H312-H335-H332-H315
- Precautionary statements
- P280-P302+P352-P312-P322-P363-P501-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers8 total
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
广东翁江化学试剂有限公司0751-2815688 13927872512 · [email protected]
广东元丰化学试剂有限公司0751-2829979 13318584237 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Nanjing Moldeep Biochemical Co., Ltd.+86-25-58282389 +86-17351037455 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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