4-Benzyl-3,5-dimethyl-1H-pyrazole
Basic information
- CAS
23147-77-5- Standard SMILES
Cc1n[nH]c(C)c1Cc1ccccc1- InChIKey
DYXNQVLCTOFNRG-UHFFFAOYSA-N- Molecular formula
- C12H14N2
- Average molar mass
- 186.25 g/mol
- Monoisotopic mass
- 186.11569846
Names & identifiers
- Preferred name
- 4-Benzyl-3,5-dimethyl-1H-pyrazole
- IUPAC
- 4-benzyl-3,5-dimethyl-1H-pyrazole
- English name
- 3,5-Dimethyl-4-benzyl-1H-pyrazole
- Molecular formula
- C12H14N2
- Molecular weight
- 186.25
Names & synonyms
4-Benzyl-3,5-dimethyl-1H-pyrazoleRefChem:518464800-952-423147-77-5MFCD004622221H-Pyrazole, 3,5-dimethyl-4-(phenylmethyl)-3,5-Dimethyl-4-benzylpyrazoleZINC031646644-benzyl-3,5-dimethylpyrazoleSCHEMBL1774454SCHEMBL2453963SCHEMBL4056059
Show more names
3,5-Dimethyl-4-benzyl-1H-pyrazole4-benzyl-3,5-dimethyl-1H-pyrazole(SALTDATA: FREE)
DTXSID00341465DYXNQVLCTOFNRG-UHFFFAOYSA-NAKOS0049079244-Benzyl-3,5-dimethyl-1H-pyrazole #BS-35853DB-340041CS-0360271Q63392753
Database identifiers
- CAS
23147-77-5- PubChem CID
- 573277
- DTXSID
DTXSID00341465- EC Number
- 800-952-4
- Nikkaji
- J46.786C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 175
Physicochemical properties
- Melting point
- 147 · 147-148℃
- Boiling point
- 192 · 192-205 °C(Press: 7 Torr)
- Density
- 1.077 · 1.077
- pka
- 15.68 · 15.68±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
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, 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.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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