Benzenesulfonyl isocyanate, 2-chloro-
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Basic information
- CAS
64900-65-8- Standard SMILES
O=C=NS(=O)(=O)c1ccccc1Cl- InChIKey
LALCDSDHLXWTTL-UHFFFAOYSA-N- Molecular formula
- C7H4ClNO3S
- Average molar mass
- 217.63 g/mol
- Monoisotopic mass
- 216.96004167
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 propertiesFilling in
- XLogP
- 2.5
- Topological polar surface area
- 72 Ų
- 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
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
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
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
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediates
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Benzenesulfonyl isocyanate, 2-chloro-: ACTIVE
Applications
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.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
50 records
Compound notes
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