2-メチル-1,3-ベンゾチアゾール-6-スルホニルクロリド

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

HCID 3583019CAS 21431-13-0

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1nc2ccc(S(=O)(=O)Cl)cc2s1
InChIKey: PMMBRDLKYRRHMI-UHFFFAOYSA-N
分子式: C8H6ClNO2S2
平均分子量: 247.7 g/mol
単同位体質量: 246.9528485

名称と識別子

優先名称: 2-Methyl-1,3-benzothiazole-6-sulfonyl chloride
IUPAC: 2-methyl-1,3-benzothiazole-6-sulfonyl chloride
現地名: 2-メチル-1,3-ベンゾチアゾール-6-スルホニルクロリド
英語名: 2-Methyl-1,3-benzothiazole-6-sulphonyl chloride 95+%
分子式: C8H6ClNO2S2
分子量: 247.72

名称と別名

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

名称をさらに表示

2-メチル-1,3-ベンゾチアゾール-6-スルホニルクロリド2‐メチル‐1,3‐ベンゾチアゾール‐6‐スルホニルクロリド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

データベース識別子

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

物性

構造計算による物性

XLogP: 2.8
極性表面積: 83.7 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: 14
形式電荷: 0
複雑度: 314

物理化学的性質

融点: 98 · 98-101
沸点: 380.5 · 380.5±15.0 °C(Predicted)
比重(密度): 1.556 · 1.556±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
外見: crystalline powder
酸解離定数(Pka): -1.45 · -1.45±0.10(Predicted)
色: Orange

安全と法規制

GHS分類

GHS Classification · 5 件

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.