3-Methyl-5-phenyl-1H-pyrazole
Basic information
- CAS
3347-62-4- Standard SMILES
Cc1cc(-c2ccccc2)n[nH]1- InChIKey
QHRSESMSOJZMCO-UHFFFAOYSA-N- Molecular formula
- C10H10N2
- Average molar mass
- 158.2 g/mol
- Monoisotopic mass
- 158.08439833
Names & identifiers
- Preferred name
- 3-Methyl-5-phenyl-1H-pyrazole
- IUPAC
- 5-methyl-3-phenyl-1H-pyrazole
- English name
- 3-Methyl-5-phenyl-1H-pyrazole
- Molecular formula
- C10H10N2
- Molecular weight
- 158.2
Names & synonyms
3-Methyl-5-phenyl-1H-pyrazole5-methyl-3-phenyl-1H-pyrazoleFemerazol3-Methyl-5-phenylpyrazole1H-Pyrazole,3-methyl-5-phenyl-1H-pyrazole, 5-methyl-3-phenyl-3-phenyl-5-methylpyrazoleEINECS 222-099-1UNII-0XFX19D77ANSC 78454Pyrazole, 3(or 5)-methyl-5(or 3)-phenyl-BRN 0004208
Show more names
PhemerazoleSALOR-INT L496162-1EALABOTEST-BB LT004089095-Methyl-3-phenylpyrazolePyrazole, 3-methyl-5-phenyl-3-methyl-5-phenyl-1h-pyrazol1H-Pyrazole, 3-methyl-5-phenyl-
0XFX19D77ANSC-78454DTXSID901871173(5)-methyl-5(3)-phenylpyrazole4-23-00-01261 (Beilstein Handbook Reference)RefChem:94797DTXCID00109608222-099-1
Database identifiers
- CAS
3347-62-4- PubChem CID
- 18774
- DTXSID
DTXSID90187117- ChEMBL
CHEMBL1411986- UNII
- 0XFX19D77A
- EC Number
- 222-099-1
- Nikkaji
- J337.254E、J53.897C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 141
Experimental & physicochemical properties
Solubility5.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 126 · 126-127°C
- Boiling point
- 180 · 180-195 °C(Press: 10 Torr)
- Density
- 1.109 · 1.109±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 14.08 · 14.08±0.10(Predicted)
- form
- solid
- color
- pale yellow
- CAS DataBase Reference
- 3347 · 3347-62-4(CAS DataBase Reference)
- FDA UNII
- 0 XFX19D77A · 0XFX19D77A
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
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 (97.6%): 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)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)
Safety data
- rtecs
- UQ7525000
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_class
- IRRITANT
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
9 records
Compound notes
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