2-Methyl-1,3-benzothiazole-6-sulfonyl chloride

HCID 3583019

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Basic information

CAS: 21431-13-0
Standard SMILES: Cc1nc2ccc(S(=O)(=O)Cl)cc2s1
InChIKey: PMMBRDLKYRRHMI-UHFFFAOYSA-N
Molecular formula: C8H6ClNO2S2
Average molar mass: 247.7 g/mol
Monoisotopic mass: 246.9528485

Names & identifiers

Preferred name: 2-Methyl-1,3-benzothiazole-6-sulfonyl chloride
IUPAC: 2-methyl-1,3-benzothiazole-6-sulfonyl chloride
English name: 2-Methyl-1,3-benzothiazole-6-sulphonyl chloride 95+%
Molecular formula: C8H6ClNO2S2
Molecular weight: 247.72

Names & synonyms

21431-13-02-methyl-1,3-benzothiazole-6-sulfonyl chlorideDTXSID10393879RefChem:262864DTXCID00344739825-009-42-methylbenzo[d]thiazole-6-sulfonyl chloride2-Methyl-benzothiazole-6-sulfonyl chlorideMFCD039905712-methylbenzothiazole-6-sulfonyl chloride2-METHYL-1,3-BENZOTHIAZOLE-6-SULPHONYL CHLORIDE 95+%2-Methyl-1,3-benzothiazole-6-sulphonyl chloride

Show more names

6-Benzothiazolesulfonyl chloride, 2-methyl-6-(Chlorosulphonyl)-2-methyl-1,3-benzothiazole2-methyl-1,3-benzothiazole-6-sulfonyl chloride(SALTDATA: FREE)

SCHEMBL609522F1967-0194WAA43113SBB002795AKOS000301981VS-0357chloro(2-methylbenzothiazol-6-yl)sulfoneSY040264

Database identifiers

CAS: 21431-13-0
PubChem CID: 3583019
DTXSID: DTXSID10393879
EC Number: 825-009-4

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 83.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 14
Formal charge: 0
Complexity: 314

Physicochemical properties

Melting point: 98 · 98-101
Boiling point: 380.5 · 380.5±15.0 °C(Predicted)
Density: 1.556 · 1.556±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
form: crystalline powder
pka: -1.45 · -1.45±0.10(Predicted)
color: Orange
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Hazard Codes: C
Hazard Note: Corrosive
HS Code: 2934208090 · 2934208090

Safety & regulation

GHS classification

GHS Classification · 5 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.