(2-クロロフェニル)スルホニルイソシアナート

Benzenesulfonyl isocyanate, 2-chloro-

HCID 174071CAS 64900-65-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C=NS(=O)(=O)c1ccccc1Cl
InChIKey: LALCDSDHLXWTTL-UHFFFAOYSA-N
分子式: C7H4ClNO3S
平均分子量: 217.63 g/mol
単同位体質量: 216.96004167

名称と識別子

優先名称: Benzenesulfonyl isocyanate, 2-chloro-
IUPAC: 2-chloro-N-(oxomethylidene)benzenesulfonamide
現地名: (2-クロロフェニル)スルホニルイソシアナート
英語名: 2-Chlorobenzenesulfonyl isocyanate
分子式: C7H4ClNO3S
分子量: 217.63

名称と別名

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

名称をさらに表示

(2-クロロフェニル)スルホニルイソシアナート2-クロロフェニルスルホニルイソシアナート2-クロロベンゼンスルホニルイソシアナート2-Chlorobenzenesulfonyl2-Chlorobenzenesulfonl isocyanateo-chloro benzene sulfonylisocyanate2-Chlorobenzenesulfonyl isocyanate 90%

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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.5
極性表面積: 72 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 315

実験および物理化学的性質

Physical DescriptionCBI

物理化学的性質

沸点: 285 °C · 285 °C (lit.)
比重(密度): 1.484 g/mL · 1.484 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.559(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 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 データベース: 64900 · 64900-65-8(CAS DataBase Reference)
EPAの化学物質情報: 2 · Benzenesulfonyl isocyanate, 2-chloro- (64900-65-8)

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 1
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Hazard Classifications: Eye Dam. 1Resp. Sens. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

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

Industry UsesIntermediates

General Manufacturing Information · 2 件

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Benzenesulfonyl isocyanate, 2-chloro-: ACTIVE

応用分野 · 2 件

使用2-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.

一般的な説明2-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.