4,5-Dichlorothiophene-2-sulfonyl chloride

HCID 518622

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Basic information

CAS: 126714-85-0
Standard SMILES: O=S(=O)(Cl)c1cc(Cl)c(Cl)s1
InChIKey: IVTWLTRKVRJPNG-UHFFFAOYSA-N
Molecular formula: C4HCl3O2S2
Average molar mass: 251.5 g/mol
Monoisotopic mass: 249.84835431

Names & identifiers

Preferred name: 4,5-Dichlorothiophene-2-sulfonyl chloride
IUPAC: 4,5-dichlorothiophene-2-sulfonyl chloride
English name: 2,3-Dichlorothiophene-5-sulphonyl chloride
Molecular formula: C4HCl3O2S2
Molecular weight: 251.54

Names & synonyms

126714-85-04,5-Dichlorothiophene-2-sulfonyl chlorideDTXSID50333794RefChem:507699DTXCID60284884623-936-72,3-Dichlorothiophene-5-sulfonyl chloride2,3-Dichlorothiophene-5-sulphonyl chloride2-Thiophenesulfonyl chloride, 4,5-dichloro-MFCD000520924,5-Dichloro-2-thiophenesulfonyl chlorideSCHEMBL742144

Show more names

2,3-Dichlorothiophen4,5-Dichlorothiophene-2-sulfonylchloride2,3-DICHLOROTHIOPHENE-5-SULFONYL CHLORI&4,5-Dichlorothiophene-2-sulfonyl chloride 97%

SBB066374AKOS005206788AT16660(4,5-dichloro(2-thienyl))chlorosulfone2,3-dichlorothiophene-5-sulfonylchloride4,5-dichloro-thiophene-2-sulfonyl chloride4,5-dichlorothiophene-2-sulphonyl chlorideDB-019727

Database identifiers

CAS: 126714-85-0
PubChem CID: 518622
DTXSID: DTXSID50333794
EC Number: 623-936-7
Nikkaji: J2.896.484F

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 234

Physicochemical properties

Melting point: 54 · 54-58 °C (lit.)
Boiling point: 338.7 · 338.7±42.0 °C(Predicted)
Density: 1.803 · 1.803±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
Sensitive: Moisture Sensitive
BRN: 161983 · 161983
InChI: 1S/C4HCl3O2S2/c5-2-1-3(10-4(2)6)11(7,8)9/h1H
InChIKey: IVTWLTRKVRJPNG-UHFFFAOYSA-N
SMILES: Clc1cc(sc1Cl)S(Cl)(=O)=O
CAS DataBase Reference: 126714 · 126714-85-0(CAS DataBase Reference)
NIST Chemistry Reference: 2 · 2,3-Dichlorothiophene-5-sulfonyl chloride(126714-85-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318-H314
Precautionary statements: 309 · P309-P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: II
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B

Safety & regulation

GHS classification

GHS Classification · 4 items

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 46 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H318-H314
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P309-P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses2,3-Dichloro-5-chlorosulfonylthiophene is a pharmaceutical intermediate that has been reported in the literature to be used in the preparation of LecB inhibitors and MTH1 inhibitors.