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Basic information
- CAS
96440-80-1- Standard SMILES
Cc1cc(C(C)(C)C)n[nH]1- InChIKey
CUJNZTKYZLLKBY-UHFFFAOYSA-N- Molecular formula
- C8H14N2
- Average molar mass
- 138.21 g/mol
- Monoisotopic mass
- 138.11569846
Names & identifiers
- Preferred name
- 3(5)-Methyl-5(3)-t-butylpyrazole
- IUPAC
- 3-tert-butyl-5-methyl-1H-pyrazole
- English name
- 3-(tert-Butyl)-5-methyl-1H-pyrazole
- Molecular formula
- C8H14N2
- Molecular weight
- 138.21
Names & synonyms
96440-80-13(5)-Methyl-5(3)-t-butylpyrazoleDTXSID00242261RefChem:269749DTXCID001647523-(tert-Butyl)-5-methyl-1H-pyrazole3-tert-butyl-5-methyl-1H-pyrazole3-(1,1-Dimethylethyl)-5-methyl-1H-pyrazole3-methyl-5-tert-butyl-2H-pyrazoleMFCD183251585-t-butyl-3-methylpyrazoleSCHEMBL179497
Show more names
1H-Pyrazole, 3-(1,1-dimethylethyl)-5-methyl-
(3-t-butyl-5-methylpyrazole)SCHEMBL2765420SCHEMBL2765422SCHEMBL5212537SCHEMBL10065610SCHEMBL21633253AKOS006293954AKOS015950292
Database identifiers
- CAS
96440-80-1- PubChem CID
- 145296
- DTXSID
DTXSID00242261- Nikkaji
- J478.996B、J478.997K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- Melting point
- 145 · 145-146 °C
- Boiling point
- 232.3 · 232.3±9.0 °C(Predicted)
- Density
- 0.96 · 0.960±0.06 g/cm3(Predicted)
- pka
- 15.36 · 15.36±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- 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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers16 total
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
斯派螺（武汉）药物研发有限公司[email protected]
苏州美石生物科技有限公司1173954148q · [email protected]
上海药禾平生物医药科技有限公司57540919 13120888836 · [email protected]
成都效佳科技有限公司15902830537 · [email protected]
杭州博洛科生物科技有限公司13757158499; 13757158499 · [email protected]
药明览博(武汉)化学科技有限公司022-59987777 13552403979 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 15955137747 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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