1-Benzothiophene-3-sulfonyl chloride

HCID 2776340

Notes Reactions

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Basic information

CAS: 18494-87-6
Standard SMILES: O=S(=O)(Cl)c1csc2ccccc12
InChIKey: WYYRQMZTUXFUTC-UHFFFAOYSA-N
Molecular formula: C8H5ClO2S2
Average molar mass: 232.7 g/mol
Monoisotopic mass: 231.94194908

Names & identifiers

Preferred name: 1-Benzothiophene-3-sulfonyl chloride
IUPAC: 1-benzothiophene-3-sulfonyl chloride
English name: 1-Benzothiophene-3-sulfonyl chloride
Molecular formula: C8H5ClO2S2
Molecular weight: 232.71

Names & synonyms

18494-87-61-benzothiophene-3-sulfonyl chlorideBenzo[b]thiophene-3-sulfonyl chlorideDTXSID90380000Benzo(b)thiophene-3-sulfonyl chlorideRefChem:429641DTXCID80331026836-246-8Benzothiophene-3-sulfonyl ChlorideMFCD02681897C8H5ClO2S2Benzothiophene-3-sulfonylchloride

Show more names

BUTTPARK 83\07-013-(Chlorosulphonyl)-1-benzothiophene1-BENZOTHIOPHENE-3-SULPHONYL CHLORIDEBenzo[b]thiophene-3-sulphonyl chloride1-Benzothiophene-3-sulfonyl chloride ,97%1-BENZOTHIOPHENE-3-SULFONYL CHLORIDE ISO 9001：2015 REACH3-(Chlorosulphonyl)-1-benzothiophene, 3-(Chlorosulphonyl)-1-benzo[b[thiophene

SCHEMBL2885423-chlorosulphonyl-benzothiopheneB6229N12250Benzothiophene-3-su1-BENZOTHIOPHENE-3-SULFONYLCHLORIDEA812897SCHEMBL29469856

Database identifiers

CAS: 18494-87-6
PubChem CID: 2776340
DTXSID: DTXSID90380000
EC Number: 836-246-8
Nikkaji: J1.952.147H

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 70.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 283

Physicochemical properties

Melting point: 86 °C · 86 °C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: crystalline solid
color: Grey-brown
Water Solubility: Sparingly soluble in water (0.091 g/L at 25°C).
Sensitive: Moisture Sensitive
InChI: 1S/C8H5ClO2S2/c9-13(10,11)8-5-12-7-4-2-1-3-6(7)8/h1-5H
InChIKey: WYYRQMZTUXFUTC-UHFFFAOYSA-N
SMILES: ClS(=O)(=O)c1csc2ccccc12
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
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 · 26-36/37/39
RIDADR: 3261 · 3261
WGK Germany: 3 · WGK 3
Hazard Note: Irritant
HazardClass: 8 · 8
HS Code: 2934999090 · 2934999090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

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 · 4 items

Danger

H290 (33.3%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P337+P317, P363, P390, P403+P233, P405, P406, 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 CategoriesMet. Corr. 1 (33.3%)

Safety data

wgk: WGK 3
ridadr: 3261
hs_code: 2934999090
risk_code: 34-36
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
hazard_class: 8
Storage Class: 11 - Combustible Solids
Hazard statements: H314-H318
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

UsesBenzo[b]thiophene-3-sulfonyl chloride is used as a pharmaceutical intermediate.

Upstream & downstream products

Upstream raw materials

Suppliers48 total

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]

Hunan Jibang Biological Technology Co., LTD13776644403 · [email protected]

淄博丽硕化工贸易有限公司13853320569

Aladdin Scientific[email protected]

Related reactions

10 records

New reaction record

HRID 392033As productuspto-grants-2004_10

HRID 392034As reactantuspto-grants-2004_10

HRID 1060533As productuspto-grants-2003_02

HRID 1060534As reactantuspto-grants-2003_02

HRID 1074371As reactantuspto-grants-1983_07

HRID 1371658As reactantuspto-grants-2007_01

HRID 1435237As reactantuspto-grants-2009_11

HRID 1575814As reactantTraining data from https://doi.org/10.1039/C8SC04228D (1/10)

Compound notes

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