클로로에틸페닐슐파이드
클로로에틸페닐슐파이드 · 3-클로로에틸 페닐 설파이드 · 2-CHLOROETHYL PHENYL · 2-Chlorethyl-phenylsulfid · 2-chloroethylephenyl sulfide · [(2-CHLOROETHYL)THIO]BENZENE · 2-(PHENYLTHIO)ETHYL CHLORIDE · 1-CHLORO-2-(PHENYTHIO)ETHANE
식별자 및 물리적 특성
| CAS No. | 5535-49-9 |
|---|---|
| 분자식 | C8.H9.Cl.S |
| 평균 분자량 | 172.68 g/mol |
| 단동위원소 질량 | 172.01134897 g/mol |
| SMILES | ClCCSc1ccccc1 |
| InChIKey | QDXIHHOPZFCEAP-UHFFFAOYSA-N |
| PubChem CID | 21702 |
| EC No. | 226-891-8 |
| DTXSID | DTXSID10203904 |
| 현지명 | 클로로에틸페닐슐파이드 |
화학 및 물리적 성질
| XLogP | 3.4 |
|---|---|
| 극성 표면적 | 25.3 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 3 |
| 무거운 원자 수 | 10 |
| 형식 전하 | 0 |
| 복잡도 | 79.3 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| 밀도 | 1.18 @25 °C1.174 g/mL at 25 °C (lit.) |
| 끓는 점 | 245 °C @760 [mm Hg]90-91 °C/1 mmHg (lit.) |
| 녹는점 | 104 °C |
| 굴절률 | n20/D 1.583(lit.) |
| 인화점 | 104 °C |
| 저장 조건 | Inert atmosphere,Room Temperature |
| 물리적 상태 | 액체 |
| 비중 | 1.174 |
| 색상 | 무색의 |
| BRN | 1907116 |
| 헨리 상수 | 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 |
화학적 성질
CLEAR COLORLESS LIQUID
안전 및 규제
| GHS 분류 | DangerH302 (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. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (12.8%) |
| Protective Action Criteria (PAC) | 0.76 [mg/m3]8.3 [mg/m3]50 [mg/m3] |
| 수질 위해 등급(WGK) | 3 |
| 운송 번호(UN) | UN 2810 6.1/PG 2 |
| 관세 코드 | 2930909899 |
| 위험 문구(R) | 34-36/37/38-20/21/22-23/24-45 |
| 위험 표시 | C,T,Xi,Xn |
| 안전 문구(S) | 26-28-36/37/39-45-53 |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B |
| 저장 분류 | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
용도
용도
2-Chloroethyl phenyl sulfide, a sulfur mustard agent stimulant, may be used as target analyte in a bioassay for the detection of mustard agent.
일반 설명
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.