Basic information
- CAS
918483-35-9- Standard SMILES
FC(F)(F)Cn1cc(I)cn1- InChIKey
QCNHJCWDGGAXGH-UHFFFAOYSA-N- Molecular formula
- C5H4F3IN2
- Average molar mass
- 276 g/mol
- Monoisotopic mass
- 275.93713079
Names & identifiers
- Preferred name
- 4-Iodo-1-(2,2,2-trifluoroethyl)-1H-pyrazole
- IUPAC
- 4-iodo-1-(2,2,2-trifluoroethyl)pyrazole
- English name
- 4-iodo-1-(2,2,2-trifluoroethyl)-1H-pyrazole
- Molecular formula
- C5H4F3IN2
- Molecular weight
- 276
Names & synonyms
4-iodo-1-(2,2,2-trifluoroethyl)-1H-pyrazole918483-35-9RefChem:99432865-066-24-iodo-1-(2,2,2-trifluoroethyl)pyrazoleMFCD20327556SCHEMBL2378629DTXSID401262530AKOS013754091CS-W020465SB12200AS-48560
Show more names
1H-PYRAZOLE, 4-IODO-1-(2,2,2-TRIFLUOROETHYL)-
EN300-232776F2147-7801TLB48335SBB074069SY092396DB-4127654-Iodo-1-(2,2,2-trifluoro-ethyl)-1H-pyrF51114
Database identifiers
- CAS
918483-35-9- PubChem CID
- 57516620
- DTXSID
DTXSID401262530- EC Number
- 865-066-2
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 138
Physicochemical properties
- Boiling point
- 219.7 · 219.7±40.0 °C(Predicted)
- Density
- 2.09 · 2.09±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- -0.45 · -0.45±0.10(Predicted)
- Appearance
- White to yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
- 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.
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
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501
Chemistry & industry
Applications
Uses4-Iodo-1-(2,2,2-trifluoroethyl)-1H-pyrazole is a reactant in the preparation of orally bioavailable 1H-pyrrolo[3,2-c]pyridine inhibitors of mitotic kinase monopolar spindle 1 (MPS1).
Suppliers15 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Aladdin Scientific[email protected]
Aceschem Inc.+1-817863-6948 +1-（817）863-6948 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
山东宜仁药业有限公司531-87922518 15628888630 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
成都沸柏医药科技有限公司028-84641798 18782128315 · [email protected]
上海晶石医药科技有限公司021-000000 · [email protected]
上海康恩博医药科技有限公司17510465506 · [email protected]
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
Related reactions
10 records
Compound notes
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