((2-Chloroethyl)thio)benzene (HCID 21702)

名称と識別子

優先名称: ((2-Chloroethyl)thio)benzene
IUPAC: 2-chloroethylsulfanylbenzene
現地名: 2-クロロエチルフェニルスルフィド
英語名: 2-Chloroethyl phenyl sulfide
分子式: C8H9ClS
分子量: 172.68

名称と別名

[(2-chloroethyl)thio]benzeneBenzene, [(2-chloroethyl)thio]-((2-CHLOROETHYL)THIO)BENZENEBenzene, ((2-chloroethyl)thio)-EINECS 226-891-8NSC 45458DTXSID10203904RefChem:389719DTXCID00126395Benzene, ((2-chloroethyl)thio)-(9CI)226-891-82-Chloroethyl phenyl sulfide

名称をさらに表示

2-クロロエチルフェニルスルフィド2-(フェニルチオ)エチルクロリドフェニル(2-クロロエチル)スルフィド[(2-クロロエチル)チオ]ベンゼン(2-クロロエチル)フェニルスルフィドフェニル2-クロロエチルスルフィド2-クロロエチル(フェニル)スルフィド1-クロロ-2-(フェニルチオ)エタン1-[(2-クロロエチル)チオ]ベンゼン硫化2-クロロエチルフェニル[(2-クロロエチル)スルファニル]ベンゼン2-CHLOROETHYL PHENYL2-Chlorethyl-phenylsulfid2-chloroethylephenyl sulfide2-(PHENYLTHIO)ETHYL CHLORIDE1-CHLORO-2-(PHENYTHIO)ETHANE3-chloroethyl phenyl sulfidePhenyl 2-chloroethyl sulfide

5535-49-9(2-chloroethyl)(phenyl)sulfane2-chloroethylsulfanylbenzene[(2-Chloroethyl)sulfanyl]benzeneMFCD00013691NSC454581-chloro-2phenylthioethane1-chloro-2-phenylthioethane

データベース識別子

CAS: 5535-49-9
PubChem CID: 21702
DTXSID: DTXSID10203904
EC Number: 226-891-8
Nikkaji: J31.961I

物性

構造計算による物性

XLogP: 3.4
極性表面積: 25.3 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 79.3

実験および物理化学的性質

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Density1.18 @25 °C

Boiling Point245 °C @760 [mm Hg]

Melting Point104 °C

物理化学的性質

沸点: 90 · 90-91 °C/1 mmHg (lit.)
比重(密度): 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.583(lit.)
闪点: 104 °C · 104 °C
貯蔵温度: Inert atmosphere,Room Temperature
外見: 液体
比重: 1.174 · 1.174
色: 無色透明
BRN: 1907116 · 1907116
Henry's Law Constant: 1.3 · 1.3×10-1 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008)
InChI: 1S/C8H9ClS/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: QDXIHHOPZFCEAP-UHFFFAOYSA-N
SMILES: ClCCSc1ccccc1
CAS データベース: 5535 · 5535-49-9(CAS DataBase Reference)

化学的性質

化学的特性CLEAR COLORLESS LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P260, P261, P262, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P321, P330, P361+P364, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (12.8%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

0.76 [mg/m3]

8.3 [mg/m3]

50 [mg/m3]

安全データ

wgk: 3
ridadr: UN 2810 6.1/PG 2
hs_code: 2930909899
risk_code: 34-36/37/38-20/21/22-23/24-45
消防法: 危-4-3-III
hazard_code: C,T,Xi,Xn
safety_code: 26-28-36/37/39-45-53
hazard_class: 8
packing_group: III
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B
ストレージクラス: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用2-Chloroethyl phenyl sulfide, a sulfur mustard agent stimulant, may be used as target analyte in a bioassay for the detection of mustard agent.

一般的な説明2-Chloroethyl phenyl sulfide has been reported as sulfur mustard simulant. It is a chemical-warfare agent (CWA) simulant and its oxidation using hydrothane films has been reported. It is also reported as a simulant for the chemical warfare agent mustard [bis(2-chloroethyl) sulfide]. Its reaction with vesicular functionalized double-chain surfactant (potassium O, O′-didodecylphosphorodithioate) at pH 9.0 borate buffer affords [S-[(2-phenylthio)ethyl]O,O′-didodecylphosphorodithioate]. Its oxidation with H2O2 catalyzed by [MnL](ClO4)2 (L = N,N′,N″-tris(2-hydroxypropyl)-1,4,7-triazacyclononane) afforded 2-chloroethyl phenyl sulfone and phenyl vinyl sulfone.