2-クロロピリミジン-5-スルホニルクロリド

2-Chloropyrimidine-5-sulfonyl chloride

HCID 43244366CAS 98026-88-1

部分構造検索類似構造を探す

基本情報

標準SMILES: O=S(=O)(Cl)c1cnc(Cl)nc1
InChIKey: DMAOAJYJIATWJS-UHFFFAOYSA-N
分子式: C4H2Cl2N2O2S
平均分子量: 213.04 g/mol
単同位体質量: 211.9214039

名称と識別子

優先名称: 2-Chloropyrimidine-5-sulfonyl chloride
IUPAC: 2-chloropyrimidine-5-sulfonyl chloride
現地名: 2-クロロピリミジン-5-スルホニルクロリド
英語名: 2-Chloro-pyrimidine-5-sulfonyl chloride
分子式: C4H2Cl2N2O2S
分子量: 213.04

名称と別名

98026-88-12-chloropyrimidine-5-sulfonyl chlorideDTXSID30655769RefChem:259565DTXCID30606519801-061-32-CHLORO-PYRIMIDINE-5-SULFONYL CHLORIDE2-CHLORO-5-PYRIMIDINESULFONYL CHLORIDEMFCD066572082-Chloropyrimidine-5-sulfonylchloride5-Pyrimidinesulfonyl chloride, 2-chloro-AKOS009132858

名称をさらに表示

2-クロロピリミジン-5-スルホニルクロリド2-Chloro-pyrimidine-5-sulphonylchloride

CS-W004646CS-0067140EN300-31378F31292Z2551508902-Chloro-Pyrimidine-5-SulfonylChlorideSCHEMBL16969DMAOAJYJIATWJS-UHFFFAOYSA-N

データベース識別子

CAS: 98026-88-1
PubChem CID: 43244366
DTXSID: DTXSID30655769
EC Number: 801-061-3

物性

構造計算による物性

XLogP: 1.2
極性表面積: 68.3 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: 1
重原子数: 11
形式電荷: 0
複雑度: 217

物理化学的性質

融点: 66 · 66-67 °C
沸点: 383.2 · 383.2±15.0 °C(Predicted)
比重(密度): 1.711 · 1.711±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
酸解離定数(Pka): -5.59 · -5.59±0.22(Predicted)
外見: 結晶性粉末または粉末
色: ホワイト～クリーム
InChI: InChI=1S/C4H2Cl2N2O2S/c5-4-7-1-3(2-8-4)11(6,9)10/h1-2H
InChIKey: DMAOAJYJIATWJS-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=C(S(Cl)(=O)=O)C=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P337+P317, P363, 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.