5-メチル-4-イソオキサゾールスルホニルクロリド

5-Methyl-1,2-oxazole-4-sulfonyl chloride

HCID 2776141CAS 321309-26-6

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1oncc1S(=O)(=O)Cl
InChIKey: STYUNYVEEFPQMF-UHFFFAOYSA-N
分子式: C4H4ClNO3S
平均分子量: 181.6 g/mol
単同位体質量: 180.9600419

名称と識別子

優先名称: 5-Methyl-1,2-oxazole-4-sulfonyl chloride
IUPAC: 5-methyl-1,2-oxazole-4-sulfonyl chloride
現地名: 5-メチル-4-イソオキサゾールスルホニルクロリド
英語名: 5-Methyl-4-isoxazolesulfonyl chloride
分子式: C4H4ClNO3S
分子量: 181.6

名称と別名

5-methyl-1,2-oxazole-4-sulfonyl ChlorideRefChem:536796812-451-85-Methyl-4-isoxazolesulfonyl chloride321309-26-65-methylisoxazole-4-sulfonyl chlorideMFCD02681975DTXSID30379837CS-W0056185-methyl-4-isoxazole sulfonyl chloride5-METHYL-4-ISOXAZOLESULFONYLCHLORIDEEN300-312299

名称をさらに表示

5-メチル-4-イソオキサゾールスルホニルクロリド5-Methylisoxazole-4-sulfonylchloride5-Methyl-isoxazol-4-sulfonyl chloride4-(Chlorosulphonyl)-5-methylisoxazole5-METHYL-4-ISOXAZOLESULPHONYL CHLORIDE5-Methylisoxazole-4-sulphonyl chloride4-Isoxazolesulfonylchloride,5-methyl-(9CI)4-(Chlorosulphonyl)-5-methylisoxazole, 5-Methyl-1,2-oxazole-4-sulphonyl chloride

5-methyl-4-isoxazolesulfonyl chloride, AldrichCPR4-Isoxazolesulfonyl chloride, 5-methyl-4-IsoxazoleFT-0620634SCHEMBL7458194-chlorosulfonyl-5-methylisoxazoleSBB089836chloro(5-methylisoxazol-4-yl)sulfone

データベース識別子

CAS: 321309-26-6
PubChem CID: 2776141
DTXSID: DTXSID30379837
EC Number: 812-451-8

物性

構造計算による物性

XLogP: 0.8
極性表面積: 68.6 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: 10
形式電荷: 0
複雑度: 209

物理化学的性質

沸点: 56 · 56-58°C 0,7mm
比重(密度): 1.534 · 1.534±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): -7.68 · -7.68±0.50(Predicted)
外見: low melting solid
色: Colourless to light brown
InChI: 1S/C4H4ClNO3S/c1-3-4(2-6-9-3)10(5,7)8/h2H,1H3
InChIKey: STYUNYVEEFPQMF-UHFFFAOYSA-N
SMILES: Cc1oncc1S(Cl)(=O)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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.