3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
Basic information
- CAS
80466-78-0- Standard SMILES
Cc1n[nH]c(C)c1S(=O)(=O)Cl- InChIKey
NBGSZCQLPLYKJH-UHFFFAOYSA-N- Molecular formula
- C5H7ClN2O2S
- Average molar mass
- 194.64 g/mol
- Monoisotopic mass
- 193.9916763
Names & identifiers
- Preferred name
- 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
- IUPAC
- 3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride
- English name
- 3,5-Dimethyl-1H-pyrazole-4-sulfonyl chloride
- Molecular formula
- C5H7ClN2O2S
- Molecular weight
- 194.64
Names & synonyms
3,5-Dimethyl-1H-pyrazole-4-sulfonyl chloride80466-78-0DTXSID10344129RefChem:271887DTXCID70295204675-167-1MFCD049699101H-Pyrazole-4-sulfonyl chloride, 3,5-dimethyl-(3,5-dimethylpyrazol-4-yl)chlorosulfonePyrazole, 4-chlorosulfonyl-3,5-dimethyl-1H-Pyrazole-4-sulfonylchloride, 3,5-dimethyl-MLS004820280
Show more names
3,5-imethyl-1H-pyrazole-4-sulfonyl chloride3,5-dimethyl-1H-pyrazole-4-sulfonyl chloride(SALTDATA: FREE)
SCHEMBL3013602ALBB-004768BBL010120SBB016681AKOS000268860AT115753,5-Dimethylpyrazole-4-sulfonyl ChlorideBS-13367
Database identifiers
- CAS
80466-78-0- PubChem CID
- 594587
- DTXSID
DTXSID10344129- EC Number
- 675-167-1
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 71.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 235
Physicochemical properties
- Melting point
- 98 °C · 98 °C
- Boiling point
- 368 · 368.0±42.0 °C(Predicted)
- Density
- 1.495 · 1.495±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- pka
- 8.9 · 8.90±0.50(Predicted)
- Appearance
- Off-white to light brown Solid
- Sensitive
- Moisture Sensitive
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H318
- Precautionary statements
- 260 h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a · P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
- HazardClass
- IRRITANT
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
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_class
- 8
- Hazard statements
- H314-H318
- Precautionary statements
- P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses3,5-Dimethyl-1H-pyrazole-4-sulfonyl chloride is used as pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…