메톡시카보닐술페닐클로라이드

Thiocarbonic acid, anhydrosulphide with methyl thiohypochlorite

HCID 123417

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 26555-40-8
표준 SMILES: COC(=O)SCl
InChIKey: TXJXPZVVSLAQOQ-UHFFFAOYSA-N
분자식: C2H3ClO2S
평균 분자량: 126.56 g/mol
단동위원소 질량: 125.95422802

이름 및 식별자

우선 이름: Thiocarbonic acid, anhydrosulphide with methyl thiohypochlorite
IUPAC: methyl chlorosulfanylformate
현지명: 메톡시카보닐술페닐클로라이드
영어명: METHOXYCARBONYLSULFENYL CHLORIDE
분자식: C2H3ClO2S
분자량: 126.56

이름 및 동의어

26555-40-8Carbonothioic acid, anhydrosulfide with thiohypochlorous acid (1:1), methyl esterEINECS 247-801-3Thiocarbonic acid, anhydrosulphide with methyl thiohypochloriteDTXSID10181132RefChem:897766DTXCID20103623247-801-3Methoxycarbonylsulfenyl chloridemethyl chlorosulfanylformateMFCD00013648S-Chloro O-methyl thiocarbonate

이름 더 보기

메톡시카보닐술페닐클로라이드메톡시카보닐설펜일 클로라이드methylchlorosulfanylformateMethoxycarbonylthio chloride5-CHLORO O-METHYL THIOCARBONATEMETHOXYCARBONYLSULPHENYL CHLORIDEMethoxycarbonylsulfenylChloride>(Chlorosulfanyl)(methoxy)oxomethaneMethoxycarbonylsulfenylchloride,95%Methoxycarbonylsulfenyl chloride,97%

(chlorosulfanyl)(methoxy)methanonehypochlorous (methyl carbonic) thioanhydrideCarbonothioic acid, anhydrosulfide with thiohypochlorous acid, methyl esterSCHEMBL126763(chlorothio)(methoxy)oxomethanemethoxy carbonylsulfenyl chloridemethoxy-carbonylsulfenyl chloridemethoxycarbonyl sulfenyl chloride

데이터베이스 식별자

CAS: 26555-40-8
PubChem CID: 123417
DTXSID: DTXSID10181132
EC Number: 247-801-3
Nikkaji: J256.597H

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 51.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 6
형식 전하: 0
복잡도: 55.5

실험 및 물리화학적 성질

SpringerMaterials PropertiesSchoenflies notation

물리화학적 성질

끓는 점: 133 · 133-134 °C(lit.)
밀도: 1.399 g/mL · 1.399 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.481(lit.)
인화점: 130 °F · 130 °F
저장 조건: 2 · 2-8°C
용해도: 디클로로메탄과 혼합 가능.
물리적 상태: 액체
Specific Gravity: 1.399 · 1.399
색상: 맑고 밝은 노란색
BRN: 1849908 · 1849908
InChI: 1S/C2H3ClO2S/c1-5-2(4)6-3/h1H3
InChIKey: TXJXPZVVSLAQOQ-UHFFFAOYSA-N
SMILES: COC(=O)SCl

화학적 성질

CLEAR BRIGHT YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (97.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 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 CategoriesFlam. Liq. 3 (97.8%)

안전 데이터

wgk: 3
ridadr: UN 2920 8/PG 2
HS 번호: 29309099
risk_code: 10-34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: II
위험 등급: 8
F 고인화성물질: 10-21
Hazard Classifications: Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도Methoxycarbonylsulfenyl chloride is used to prepare 3-[(methoxycarbonyl)dithio]-L-alanine by reacting with L-cysteine. Further, it is used in the synthesis of 3-2 pyridinyldithio propanoic acid hydrazide (PDPH). It serves as an important heterobifunctional crosslinker, which is a crosslinker used to make macromolecule-drug conjugates.

일반 설명Methoxycarbonylsulfenyl chloride is a sulfenyl carbonyl compound. Photoinduced fragmentations of methoxycarbonylsulfenyl chloride is investigated in the gaseous phase by using synchrotron radiation and multicoincidence techniques. The molecular structure and conformational properties of methoxycarbonylsulfenyl chloride is studied in the gas and solid phases by gas electron diffraction, low-temperature X-ray diffraction and vibrational spectroscopy. The anomeric and mesomeric effects in methoxycarbonylsulfenyl chloride is reported.