Basic information
- CAS
694-31-5- Standard SMILES
Cc1ccnn1C- InChIKey
LSZQMSSIUQNTDX-UHFFFAOYSA-N- Molecular formula
- C5H8N2
- Average molar mass
- 96.13 g/mol
- Monoisotopic mass
- 96.06874826
Overview
1,5-dimethyl-1H-Pyrazole is a member of pyrazoles.
Names & identifiers
- Preferred name
- 1,5-Dimethylpyrazole
- IUPAC
- 1,5-dimethylpyrazole
- English name
- 1,5-Dimethylpyrazole
- Molecular formula
- C5H8N2
- Molecular weight
- 96.13
Names & synonyms
1,5-Dimethylpyrazole1,5-Dimethyl-1H-pyrazole694-31-5Pyrazole, 1,5-dimethyl-DTXSID70219521RefChem:73498DTXCID20142012614-969-8LSZQMSSIUQNTDX-UHFFFAOYSA-N1H-Pyrazole, 1,5-dimethyl-MFCD01646129SCHEMBL76271
Show more names
AKOS B006758AKOS PAO-1110ART-CHEM-BB B0067581,5- two Methylpyrazole1,5-Dimethylpyrazole >1H-Pyrazole, 1,5-diMethyl-1,5-DIMETHYLPYRAZOLE 694-31-5
SCHEMBL257689SCHEMBL294934SCHEMBL351646SCHEMBL4982503SCHEMBL27657217CHEBI:229307ALBB-004433SBB020344
Database identifiers
- CAS
694-31-5- PubChem CID
- 136502
- DTXSID
DTXSID70219521- ChEBI
CHEBI:229307- EC Number
- 614-969-8
- Nikkaji
- J47.752D
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 63.1
Physicochemical properties
- Melting point
- 82.75 °C · 82.75°C (estimate)
- Boiling point
- 158 °C · 158°C(lit.)
- Density
- 0.9813 · 0.9813
- refractive index
- 1.479 to · 1.4790 to 1.4830
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.83 · 2.83±0.10(Predicted)
- form
- liquid
- color
- Clear
- λmax
- 217 nm · 217nm(EtOH)(lit.)
- InChI
- InChI=1S/C5H8N2/c1-5-3-4-6-7(5)2/h3-4H,1-2H3
- InChIKey
- LSZQMSSIUQNTDX-UHFFFAOYSA-N
- SMILES
- N1(C)C(C)=CC=N1
- CAS DataBase Reference
- 694 · 694-31-5(CAS DataBase Reference)
- NIST Chemistry Reference
- 1 · 1,5-Dimethylpyrazole(694-31-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- ridadr
- UN 1993 3/PG III
- hs_code
- 2933199090
- risk_code
- 25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- safety_code
- 45
- hazard_class
- IRRITANT
- packing_group
- III
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1,5-Dimethylpyrazole is widely used in food, health products, cosmetics and other fields.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers3 total
Related reactions
14 records
Compound notes
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