2-[DI(메틸티오)메틸리덴]말로노니트릴

2-(Bis(methylsulfanyl)methylidene)propanedinitrile

HCID 99229CAS 5147-80-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CSC(SC)=C(C#N)C#N
InChIKey: FICQFRCPSFCFBY-UHFFFAOYSA-N
분자식: C6H6N2S2
평균 분자량: 170.3 g/mol
단동위원소 질량: 169.99724055

이름 및 식별자

우선 이름: 2-(Bis(methylsulfanyl)methylidene)propanedinitrile
IUPAC: 2-[bis(methylsulfanyl)methylidene]propanedinitrile
현지명: 2-[DI(메틸티오)메틸리덴]말로노니트릴
영어명: 2-[Di(methylthio)methylidene]malononitrile
분자식: C6H6N2S2
분자량: 170.26

이름 및 동의어

2-[bis(methylsulfanyl)methylidene]propanedinitrile2-(Bis(methylsulfanyl)methylidene)propanedinitrileRefChem:459879689-903-45147-80-82-[DI(METHYLTHIO)METHYLIDENE]MALONONITRILE2-(bis(methylthio)methylene)malononitrile[bis(methylthio)methylene]malononitrilepropanedinitrile, [bis(methylthio)methylene]-MFCD000527302-[bis(methylthio)methylene]malononitrile3,3-bis(methylthio)-2-cyanoacrylonitrile

이름 더 보기

2-[DI(메틸티오)메틸리덴]말로노니트릴NSC 202533AKOS UB-20051[Bis(methylthio)m[Bis(Methylthio)Methylene]Malo1,1-Dicyano-2,2-bis(methylthio)ethene1,1-Dicyano-2,2-bis(methylthio)ethylene3,3-Di(methylthio)-2-cyanoacrylonitrile

(Bis(methylthio)methylene)propanedinitrile[bis(methylthio)methylene]propanedinitrile[bis(methylsulfanyl)methylene]malononitrilePropanedinitrile, (bis(methylthio)methylene)-[bis(methylsulfanyl)methylidene]propanedinitrile(dimethylthiomethylene)methane-1,1-dicarbonitrileBis(methylthio)methylenemalononitrile2-cyano-3

데이터베이스 식별자

CAS: 5147-80-8
PubChem CID: 99229
DTXSID: DTXSID8073344
EC Number: 689-903-4
Nikkaji: J314.838F

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 98.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 213

물리화학적 성질

녹는점: 76 · 76-78°C
끓는 점: 248.3 · 248.3±40.0 °C(Predicted)
밀도: 1.256 · 1.256±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
색상: 회백색
InChI: 1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
InChIKey: FICQFRCPSFCFBY-UHFFFAOYSA-N
SMILES: CS\C(SC)=C(\C#N)C#N
EPA: Propanedinitrile, [bis(methylthio)methylene]- (5147-80-8)

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H302 (93.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (12.2%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (16.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (16.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (12.2%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (14.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 49 reports by companies.；There are 6 notifications provided by 48 of 49 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (93.9%)；Acute Tox. 4 (12.2%)；Skin Irrit. 2 (16.3%)；Eye Irrit. 2 (16.3%)；Acute Tox. 4 (12.2%)；STOT SE 3 (14.3%)