1,1-Bis(methylthio)-2-nitroethylene

HCID 83623CAS 13623-94-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSC(=C[N+](=O)[O-])SC
InChIKey: NXGHEDHQXXXTTP-UHFFFAOYSA-N
분자식: C4H7NO2S2
평균 분자량: 165.2 g/mol
단동위원소 질량: 164.99182046

개요

structure

이름 및 식별자

우선 이름: 1,1-Bis(methylthio)-2-nitroethylene
IUPAC: 1,1-bis(methylsulfanyl)-2-nitroethene
영어명: 1,1-Bis(methylthio)-2-nitroethylene
분자식: C4H7NO2S2
분자량: 165.23

이름 및 동의어

1,1-Bis(methylthio)-2-nitroethylene13623-94-41-Nitro-2,2-bis(methylthio)ethyleneEthene, 1,1-bis(methylthio)-2-nitro-NSC-24151338A002C515DTXSID90159738RefChem:76553DTXCID1082229237-108-41,1-bis(methylsulfanyl)-2-nitroetheneNitroketene dimethyl mercaptal

이름 더 보기

AKOS 91946NSC 241513Ranitidine Methyl IodideNitroketeneDimethylmercaptole2-NITRO-1,1-DIMETHYLTHIOETHYLENE1,1-BIS-METHYLTHIO-2-NITROETHENE1,1-DIMETHYLTHIO-2-NITROETHYLENE

1,1-bis(methylthio)-2-nitroetheneC4H7NO2S2MFCD00010443bis(methylthio)-2-nitroethylene(2-nitroethene-1,1-diyl)bis(methylsulfane)1,1-bis-(methylthio)-2-nitroethene1,1-dimethylthio-2-nitroethene1.1-Bis(methylthio)-2-nitroethylene

데이터베이스 식별자

CAS: 13623-94-4
PubChem CID: 83623
DTXSID: DTXSID90159738
ChEMBL: CHEMBL3397109
UNII: 38A002C515
EC Number: 237-108-4
Nikkaji: J208.166K

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 96.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 123

물리화학적 성질

녹는점: 125 · 125-127 °C(lit.)
끓는 점: 248.6 · 248.6±35.0 °C(Predicted)
밀도: 1.331 · 1.331 (estimate)
굴절률: 1.548 · 1.5480 (estimate)
저장 조건: 2 · 2-8°C
용해도: 클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태: 가루
색상: 노란색
BRN: 1524538 · 1524538
InChI: InChI=1S/C4H7NO2S2/c1-8-4(9-2)3-5(6)7/h3H,1-2H3
InChIKey: NXGHEDHQXXXTTP-UHFFFAOYSA-N
SMILES: C(/SC)(\SC)=C/[N+]([O-])=O

화학적 성질

yellow powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 06-08-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/27306

1,1-Bis(methylthio)-2-nitroethylene: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 3335
HS 번호: 29049090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-36
기존화학 물질: KE-03310
F 고인화성물질: 10-13
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Bis(methylthio)-2-nitroethylene is a synthetic intermediate as well as an Impurity of the ulcerostatic agent, Ranitidine (R120000).

상·하류 제품 정보

하류 제품

2-(니트로메틸렌)티아즐리딘 NIZA티딘 4-methoxy-N-[1-(methylsulfanyl)-2-nitrovinyl]aniline N,N-DiMethyl-5-[[[2-[[1-(Methylthio)-2-nitroethenyl]aMino]ethyl]thio]Methyl]-2-furanMethanaMine 2H-1-Benzopyran-2-one, 3-nitro-N-Methyl-1-(methylthio)-2-nitroethylen-1-amine

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

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