Basic information
- CAS
1453-58-3- Standard SMILES
Cc1ccn[nH]1- InChIKey
XKVUYEYANWFIJX-UHFFFAOYSA-N- Molecular formula
- C4H6N2
- Average molar mass
- 82.1 g/mol
- Monoisotopic mass
- 82.0530982
Overview
methyl can be in 3 or 5 position
Names & identifiers
- Preferred name
- 3-Methylpyrazole
- IUPAC
- 5-methyl-1H-pyrazole
- English name
- 3-Methylpyrazole
- Molecular formula
- C4H6N2
- Molecular weight
- 82.1
Names & synonyms
3-Methylpyrazole1453-58-31H-Pyrazole, 3-methyl-3(5)-MethylpyrazoleW7KU1RRO6UDTXSID3073260RefChem:504324DTXCID0034726215-925-75-methyl-1H-pyrazole3-Methyl-1H-pyrazole88054-14-2
Show more names
AKOS B022230AKOS PAO-11473-Methylpyrazo5-methyl-pyrazol3-methyl-pyrazol2-Methylpyrazole
1H-Pyrazole,5-methyl-5-Methylpyrazole1H-Pyrazole, 5-methyl-Pyrazole, 5-methyl-PYRAZOLE, 3-METHYL-methylpyrazoleMFCD00005240MFCD08685900
Database identifiers
- CAS
1453-58-3、88054-14-2- PubChem CID
- 15073
- DTXSID
DTXSID3073260- ChEMBL
CHEMBL3275944- UNII
- W7KU1RRO6U
- EC Number
- 215-925-7
- Nikkaji
- J315.334G、J45.700K
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 28.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 44.8
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Pyrazoles
SpringerMaterials PropertiesOptical coefficient
Endocrine DisruptorsPotential endocrine disrupting compound
Physical DescriptionMelting point = 36.5 deg C; [ChemIDplus] Colorless or yellow liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 36.5 °C · 36.5°C
- Boiling point
- 204 °C · 204 °C (lit.)
- Density
- 1.02 g/mL · 1.02 g/mL at 25 °C (lit.)
- vapor pressure
- 1.82 hPa · 1.82hPa at 20℃
- refractive index
- 20 · n20/D 1.495(lit.)
- Flash point
- 200 °F · 200 °F
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
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
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Hazard information
Regulatory Information
Hazard Traits - Reproductive Toxicity
REACH registered substance: 3-methylpyrazole (EC: 215-925-7)
3-Methylpyrazole: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes spastic paralysis, excitement, and ataxia in oral lethal-dose studies of mice; Causes parasympathomimetic effects, somnolence, and cardiac changes in oral lethal-dose studies of rats; [RTECS] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS] See Pyrazole.
Hazard Classes and Categories
Acute Tox. 4 (100%)
Repr. 1B
Toxicology
Adverse EffectsNeurotoxin - Other CNS neurotoxin
Toxicity Data
Chemistry & industry
Applications
Description3-methyl-pyrazole can be used as an additive in the MTO-catalyzed epoxidation of alkenes.
UsesIts application as nitrification inhibitor of nitrogen fertilizers
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers23 total
Aladdin Scientific[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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