Benzenesulfonyl isocyanate, 2-chloro- (HCID 174071)

Names & identifiers

Preferred name: Benzenesulfonyl isocyanate, 2-chloro-
IUPAC: 2-chloro-N-(oxomethylidene)benzenesulfonamide
English name: 2-Chlorobenzenesulfonyl isocyanate
Molecular formula: C7H4ClNO3S
Molecular weight: 217.63

Names & synonyms

64900-65-82-Chlorobenzenesulfonyl isocyanateBenzenesulfonyl isocyanate, 2-chloro-DTXSID9073595RefChem:565067DTXCID7044394622-961-02-chlorobenzenesulfonylisocyanate2-Chlorobenzensulfonyl isocyanate2-chloro-N-(oxomethylidene)benzenesulfonamide2-chlorobenzene-1-sulfonyl isocyanate2-chlorophenylsulfonyl isocyanate

Show more names

2-Chlorobenzenesulfonyl2-Chlorobenzenesulfonl isocyanateo-chloro benzene sulfonylisocyanate2-Chlorobenzenesulfonyl isocyanate 90%

1-Chloro-2-isocyanatosulfonylbenzene2-chlorophenylsulfonylisocyanateSCHEMBL1124590o-Chlorophenylsulfonyl isocyanateo-chlorobenzenesulfonyl isocyanateMFCD00037078AKOS0159011662-Chlorobenzenesulfonyl isocyanate, 90%

Database identifiers

CAS: 64900-65-8
PubChem CID: 174071
DTXSID: DTXSID9073595
EC Number: 622-961-0
Nikkaji: J314.990K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 72 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 315

Experimental & physicochemical properties

Physical DescriptionCBI

Physicochemical properties

Boiling point: 285 °C · 285 °C (lit.)
Density: 1.484 g/mL · 1.484 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.559(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
InChI: 1S/C7H4ClNO3S/c8-6-3-1-2-4-7(6)13(11,12)9-5-10/h1-4H
InChIKey: LALCDSDHLXWTTL-UHFFFAOYSA-N
SMILES: Clc1ccccc1S(=O)(=O)N=C=O
CAS DataBase Reference: 64900 · 64900-65-8(CAS DataBase Reference)
EPA Substance Registry System: 2 · Benzenesulfonyl isocyanate, 2-chloro- (64900-65-8)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS08
Signal word: Danger
Hazard statements: 314 · H314-H317-H334
Precautionary statements: 261 · P261-P272-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 1
WGK Germany: 3 · 3
TSCA: TSCA listed
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Resp · Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Benzenesulfonyl isocyanate, 2-chloro- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonyl isocyanate, 2-chloro- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

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

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 1
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05,GHS08
hazard_code: C
safety_code: 26-27-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314-H317-H334
Hazard Classifications: Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P261-P272-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 250,000 - <550,000 lb

Industry UsesIntermediates

General Manufacturing Information · 2 items

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzenesulfonyl isocyanate, 2-chloro-: ACTIVE

Applications · 2 items

Uses2-Chlorobenzenesulfonyl isocyanate may be used in the synthesis of N-thiazolyl-N′-(2-chlorobenzenesulfonyl)urea derivatives and N-(2-chlorophenylsulfonyl)-N′-(4-methoxy-6-methyl-triazin-2-yl)urea.

General Description2-Chlorobenzenesulfonyl isocyanate is an aryl isocyanate that can be synthesized by the catalytic carbonylation of potassium N,2- dichlorobenzenesulfonamidate in acetonitrile. The C-acylation of nitrogen bearing heterocycles using 2-chlorobenzenesulfonyl isocyanate has been reported.