클로로에틸페닐슐파이드
((2-Chloroethyl)thio)benzene
기본 정보
- CAS
5535-49-9- 표준 SMILES
ClCCSc1ccccc1- InChIKey
QDXIHHOPZFCEAP-UHFFFAOYSA-N- 분자식
- C8.H9.Cl.S
- 평균 분자량
- 172.68 g/mol
- 단동위원소 질량
- 172.01134897
이름 및 식별자
- 우선 이름
- ((2-Chloroethyl)thio)benzene
- IUPAC
- 2-chloroethylsulfanylbenzene
- 현지명
- 클로로에틸페닐슐파이드
- 영어명
- 2-Chloroethyl phenyl sulfide
- 분자식
- C8H9ClS
- 분자량
- 172.68
이름 및 동의어
[(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
이름 더 보기
클로로에틸페닐슐파이드3-클로로에틸 페닐 설파이드2-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
데이터베이스 식별자
- CAS
5535-49-9- PubChem CID
- 21702
- DTXSID
DTXSID10203904- EC Number
- 226-891-8
- Nikkaji
- J31.961I
물성
구조 계산 물성
- XLogP
- 3.4
- 극성 표면적
- 25.3 Ų
- 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
실험 및 물리화학적 성질
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Density1.18 @25 °C
Boiling Point245 °C @760 [mm Hg]
Melting Point104 °C
물리화학적 성질
- 끓는 점
- 90 · 90-91 °C/1 mmHg (lit.)
- 밀도
- 1.174 g/mL · 1.174 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.583(lit.)
- 인화점
- 104 °C · 104 °C
- 저장 조건
- Inert atmosphere,Room Temperature
- 물리적 상태
- 액체
- Specific Gravity
- 1.174 · 1.174
- 색상
- 무색의
- 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
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (12.8%)
안전 및 보호
Protective Action Criteria (PAC)
0.76 [mg/m3]
8.3 [mg/m3]
50 [mg/m3]
안전 데이터
- wgk
- 3
- ridadr
- UN 2810 6.1/PG 2
- HS 번호
- 2930909899
- risk_code
- 34-36/37/38-20/21/22-23/24-45
- hazard_code
- C,T,Xi,Xn
- safety_code
- 26-28-36/37/39-45-53
- 포장분류
- III
- 위험 등급
- 8
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationCarc. 1AEye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
화학 및 산업
응용 분야
용도2-Chloroethyl phenyl sulfide, a sulfur mustard agent stimulant, may be used as target analyte in a bioassay for the detection of mustard agent.
일반 설명2-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.
상·하류 제품 정보
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하류 제품
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