ペンタメチルベンゼンスルホニルクロリド

Pentamethylbenzenesulphonyl chloride

HCID 590180CAS 52499-94-2

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(C)c(C)c(S(=O)(=O)Cl)c(C)c1C
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
分子式: C11H15ClO2S
平均分子量: 246.75 g/mol
単同位体質量: 246.0481286

名称と識別子

優先名称: Pentamethylbenzenesulphonyl chloride
IUPAC: 2,3,4,5,6-pentamethylbenzenesulfonyl chloride
現地名: ペンタメチルベンゼンスルホニルクロリド
英語名: Pentamethylbenzenesulfonyl chloride
分子式: C11H15ClO2S
分子量: 246.75

名称と別名

Pentamethylbenzenesulfonyl chloride52499-94-2Pentamethylbenzenesulphonyl chlorideDTXSID10200493EINECS 257-968-4RefChem:859835DTXCID10122984257-968-42,3,4,5,6-pentamethylbenzene-1-sulfonyl chloride2,3,4,5,6-Pentamethylbenzenesulfonyl chlorideMFCD00014722pentamethylbenzene-1-sulfonyl chloride

名称をさらに表示

ペンタメチルベンゼンスルホニルクロリドペンタメチルベンゼン-1-スルホニルクロリドPentamethylphenylsulfonyl chloridePentamethylbenzenesulfonyl chloride 97%PENTAMETHYLBENZENESULFONYL CHLORIDE, 98+%Pentamethylbenzenesulphonyl chloride, 98+%Benzenesulfonyl chloride, 2,3,4,5,6-pentamethyl-

2,3,4,5,6-pentamethylbenzene-1-sulphonyl chlorideBenzenesulfonyl chloride, pentamethyl-AKOS000144943F874822,3,4,5,6-pentamethylbenzene-1-sulfonylchloride2,3,4,5,6-Pentamethylbenzenesulfonyl chloride #F0001-1356SCHEMBL816659

データベース識別子

CAS: 52499-94-2
PubChem CID: 590180
DTXSID: DTXSID10200493
EC Number: 257-968-4
Nikkaji: J267.340A

物性

構造計算による物性

XLogP: 3.8
極性表面積: 42.5 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 15
形式電荷: 0
複雑度: 304

物理化学的性質

融点: 81 · 81-85 °C(lit.)
沸点: 362.5 · 362.5±42.0 °C(Predicted)
比重(密度): 1.189 · 1.189±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: crystalline solid
色: Off white to dark grey
BRN: 2844881 · 2844881
InChI: 1S/C11H15ClO2S/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3/h1-5H3
InChIKey: VDBXRBKVRRJRRW-UHFFFAOYSA-N
SMILES: Cc1c(C)c(C)c(c(C)c1C)S(Cl)(=O)=O
CAS データベース: 52499 · 52499-94-2(CAS DataBase Reference)

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]

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 44 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.

危険有害性情報

Hazard Classes and CategoriesSkin Corr. 1B (100%)

安全データ

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 2930909899
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

応用分野

使用Pentamethylbenzenesulfonyl chloride is used as a reactant in the preparation of benzosultam derivatives via chlorosulfonylation of benzene derivatives followed by azide substitution and cobalt-porphyrin-catalyzed amination/cyclization.