3,5-Dimethylisoxazole-4-sulfonyl chloride

HCID 2736319

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Basic information

CAS: 80466-79-1
Standard SMILES: Cc1noc(C)c1S(=O)(=O)Cl
InChIKey: GZLPFEYTAAXJCP-UHFFFAOYSA-N
Molecular formula: C5H6ClNO3S
Average molar mass: 195.62 g/mol
Monoisotopic mass: 194.97569173

Names & identifiers

Preferred name: 3,5-Dimethylisoxazole-4-sulfonyl chloride
IUPAC: 3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride
English name: 3,5-Dimethylisoxazole-4-sulfonyl chloride
Molecular formula: C5H6ClNO3S
Molecular weight: 195.62

Names & synonyms

80466-79-13,5-dimethylisoxazole-4-sulfonyl chlorideDTXSID10371273RefChem:271966DTXCID70322307672-861-63,5-Dimethylisoxazole-4-sulfonylchloride3,5-dimethyl-1,2-oxazole-4-sulfonyl chloride3,5-dimethyl-isoxazole-4-sulfonyl chloride3,5-dimethylisoxazole-4-sulphonyl chloridedimethyl-1,2-oxazole-4-sulfonyl chlorideMFCD00052554

Show more names

DMISCAKOS B020507AKOS PAO-1613AKOS BBS-00002878BUTTPARK 27\06-15ART-CHEM-BB B0205074-CHLOROSULFONYL-3.5-DIMETHYLISOXAZOLE3,5-DiMethylsoxazole-4-sulfonyl chloride

C5H6ClNO3SF1983-00254-ISOXAZOLESULFONYL CHLORIDE, 3,5-DIMETHYL-3,5-dimethyl-4-isoxazolesulfonyl chlorideSCHEMBL103900SMSSF-0016785ALBB-004733STR05901

Database identifiers

CAS: 80466-79-1
PubChem CID: 2736319
DTXSID: DTXSID10371273
EC Number: 672-861-6

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 68.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 39 · 39-40°C
Boiling point: 102 · 102-103 °C(Press: 14 Torr)
Density: 1.452 · 1.452±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: -4.42 · -4.42±0.28(Predicted)
color: Yellow
Sensitive: Moisture Sensitive
CAS DataBase Reference: 80466 · 80466-79-1(CAS DataBase Reference)
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
Hazard Codes: Xi
Risk Statements: 34 · 34-36
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3261 · 3261
Hazard Note: Irritant
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29339900 · 29339900
Limited Quantities: 5 kg · 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

H314 (88.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 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 CategoriesSkin Corr. 1B (88.9%)

Safety data

ridadr: 3261
hs_code: 29339900
risk_code: 34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-27-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H314-H318
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a