Basic information
- CAS
10010-93-2- Standard SMILES
Cc1cc(C(F)(F)F)n[nH]1- InChIKey
DLCHCAYDSKIFIN-UHFFFAOYSA-N- Molecular formula
- C5H5F3N2
- Average molar mass
- 150.103 g/mol
- Monoisotopic mass
- 150.04048282
Names & identifiers
- Preferred name
- 1H-Pyrazole, 3-methyl-5-(trifluoromethyl)-
- IUPAC
- 5-Methyl-3-(trifluoromethyl)-1H-pyrazole
- English name
- 3-Methyl-5-(trifluoromethyl)pyrazole
- Molecular formula
- C5H5F3N2
- Molecular weight
- 150.1
Names & synonyms
C5H5F3N2AKOS B014453AKOS PAO-1253AKOS PAO-1201AKOS BBS-00002817BUTTPARK 76\07-66BUTTPARK 29\08-72CBI-BB ZERO/006128ART-CHEM-BB B014453TIMTEC-BB SBB004075
Database identifiers
- CAS
10010-93-2- PubChem CID
- 139077
- DTXSID
DTXSID10142940- ChEMBL
CHEMBL2323846- ChEBI
CHEBI:194935- EC Number
- 628-423-1
- Nikkaji
- J100.009H、J405.330C
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 123
Physicochemical properties
- Melting point
- 88 · 88-90 °C(lit.)
- Boiling point
- 187 ℃ · 187℃
- Density
- 1.355 · 1.355
- Flash point
- 67 ℃ · 67℃
- storage temp.
- Inert atmosphere,Room Temperature
- pka
- 11.12 · 11.12±0.10(Predicted)
- form
- Powder
- color
- White
- InChI
- InChI=1S/C5H5F3N2/c1-3-2-4(10-9-3)5(6,7)8/h2H,1H3,(H,9,10)
- InChIKey
- DLCHCAYDSKIFIN-UHFFFAOYSA-N
- SMILES
- N1C(C(F)(F)F)=CC(C)=N1
- CAS DataBase Reference
- 10010 · 10010-93-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Applications
Uses3-Methyl-5-(trifluoromethyl)pyrazole is a reagent used in the preparation of (fluoromethyl)pyrazole via microwave-assisted Stille coupling.
General Description3-Methyl-5-(trifluoromethyl)pyrazole is a pyrazole derivative. It has been reported to be synthesized from 3-methyl-5-trifluoromethyl-1H-pyrazole.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
Related reactions
20 records
Compound notes
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