Basic information
- CAS
1072-91-9- Standard SMILES
Cc1cc(C)n(C)n1- InChIKey
HNOQAFMOBRWDKQ-UHFFFAOYSA-N- Molecular formula
- C6H10N2
- Average molar mass
- 110.16 g/mol
- Monoisotopic mass
- 110.08439833
Names & identifiers
- Preferred name
- 1,3,5-Trimethylpyrazole
- IUPAC
- 1,3,5-trimethylpyrazole
- English name
- 1,3,5-Trimethylpyrazole
- Molecular formula
- C6H10N2
- Molecular weight
- 110.16
Names & synonyms
1,3,5-TRIMETHYLPYRAZOLE1072-91-91H-Pyrazole, 1,3,5-trimethyl-Pyrazole, 1,3,5-trimethyl-UNII-63938V7Z8263938V7Z82DTXSID70147951RefChem:72348DTXCID5070442626-960-6HNOQAFMOBRWDKQ-UHFFFAOYSA-N1,3,5-Trimethyl-1H-pyrazole
Show more names
AKOS PAO-1133BUTTPARK 153\57-40VITAS-BB TBB0006551,3,5,-Trimethylpyrazole,99%1,3,5-Trimethylpyrazole ,98%1,3,5,-TRIMETHYLPYRAZOLE 99%1,3,5-TriMethylpyrazole, 97+%
MFCD000155361,3,5-Trimethyl-1H-pyrazole;SCHEMBL29597SCHEMBL147208SCHEMBL293860SCHEMBL294386SCHEMBL790617orb3170274
Database identifiers
- CAS
1072-91-9- PubChem CID
- 14081
- DTXSID
DTXSID70147951- ChEBI
CHEBI:195104- UNII
- 63938V7Z82
- EC Number
- 626-960-6
- Nikkaji
- J47.775C
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 17.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 82
Experimental & physicochemical properties
Kovats Retention Index2197
Physicochemical properties
- Melting point
- 38 · 38-41 °C (lit.)
- Boiling point
- 168 · 168-170 °C
- Density
- 0.93 · 0.93
- refractive index
- 1.4589 · 1.4589
- Flash point
- 93 °F · 93 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to lump to clear liquid
- pka
- 3.3 · 3.30±0.10(Predicted)
- color
- White or Colorless to Light yellow
- λmax
- 220 nm · 220nm(MeOH)(lit.)
- BRN
- 110515 · 110515
- InChI
- InChI=1S/C6H10N2/c1-5-4-6(2)8(3)7-5/h4H,1-3H3
Safety & regulation
GHS classification
GHS Classification
Danger
H228 (100%): Flammable solid [Danger Flammable solids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesFlam. Sol. 2 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)
Safety data
- PPE
- Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 1325 4.1/PG 3
- hs_code
- 29331990
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F
- hazard_note
- Flammable
- safety_code
- 16-26-36
Chemistry & industry
Applications
Uses1,3,5-Trimethylpyrazole is a compound used for chemical synthesis[1].
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Related reactions
3 records
Compound notes
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