1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride

HCID 4635707

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Basic information

CAS: 89501-93-9
Standard SMILES: Cc1nn(C)cc1S(=O)(=O)Cl
InChIKey: AFFSTQSBJFQGPY-UHFFFAOYSA-N
Molecular formula: C5H7ClN2O2S
Average molar mass: 194.64 g/mol
Monoisotopic mass: 193.99167614

Names & identifiers

Preferred name: 1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride
IUPAC: 1,3-dimethylpyrazole-4-sulfonyl chloride
English name: 1H-Pyrazole-4-sulfonylchloride,1,3-dimethyl-(9CI)
Molecular formula: C5H7ClN2O2S
Molecular weight: 194.64

Names & synonyms

1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride89501-93-9DTXSID30405049RefChem:218699DTXCID20355903675-151-41,3-dimethylpyrazole-4-sulfonyl chlorideMFCD03944999BBL016240STK349432AKOS000302347AT10987

Show more names

1,3-dimethyl-4-pyrazolesulfonyl chloride1,3-Dimethyl-1H-pyrazol-4-sulfonyl chloride1H-Pyrazole-4-sulfonyl chloride, 1,3-dimethyl-1H-Pyrazole-4-sulfonylchloride,1,3-dimethyl-(9CI)1,3-Dimethyl-1H-pyrazole-4-sulfonyl chloride - [D94446]1,3-dimethyl-1H-pyrazole-4-sulfonyl chloride(SALTDATA: FREE)

EN300-78508AMY33100FT-0677817A861154SCHEMBL2003409FS-49ALBB-000992SBB009408

Database identifiers

CAS: 89501-93-9
PubChem CID: 4635707
DTXSID: DTXSID30405049
EC Number: 675-151-4

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 60.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 235

Physicochemical properties

Boiling point: 303.4 · 303.4±30.0 °C(Predicted)
Density: 1.52 · 1.52±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: liquid
pka: -2.86 · -2.86±0.10(Predicted)
color: Colourless
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 260 · P260-P264-P270-P280-P301+P312-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P330-P363-P405-P501
RIDADR: 3265 · UN3265
HazardClass: IRRITANT
HS Code: 2933199090 · 2933199090
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)

Safety data

ridadr: UN3265
hs_code: 2933199090
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_class: IRRITANT
Hazard statements: H302-H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260-P264-P270-P280-P301+P312-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P330-P363-P405-P501