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Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

HCID 319957
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기본 정보이름 및 식별자물성안전 및 규제관련 반응화합물 노트
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기본 정보

CAS
3490-92-4
표준 SMILES
COC(=O)C(C#N)=C(SC)SC
InChIKey
SJDBEROAEMAOJW-UHFFFAOYSA-N
분자식
C7H9NO2S2
평균 분자량
203.3 g/mol
단동위원소 질량
203.00747088

이름 및 식별자

우선 이름
Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
IUPAC
methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
영어명
Methyl 2-cyano-3,3-di(methylthio)acrylate
분자식
C7H9NO2S2
분자량
203.28

이름 및 동의어

methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoateRefChem:814339640-355-43490-92-4Methyl 2-cyano-3,3-di(methylthio)acrylatemethyl 2-cyano-3,3-bis(methylthio)acrylateMFCD00067841Methyl 3,3-bis(methylthio)-2-cyanoacrylate2-cyano-3,3-bis-methylsulfanyl-acrylic acid methyl esterMETHYL2-CYANO-3,3-DI(METHYLTHIO)ACRYLATEmethyl 2-cyano-3,3-bis(methylthio)-2-propenoate2-Cyano-3,3-bis-methylsulfanyl-acrylic acidmethyl ester
이름 더 보기
AURORA KA-6539ethyl2-cyano-3,3-di(methylthio)acrylateMethyl 3,3-bis(methylsulphanyl)-2-cyanoprop-2-enoate2-Cyano-3,3-bis-ethylsulfanyl-acrylic acid methyl ester2-Propenoic acid,2-cyano-3,3-bis(methylthio)-, methyl ester
methyl 2-cyano-3,3-dimethylthioprop-2-enoateNSC2661052-Propenoic acid, 2-cyano-3,3-bis(methylthio)-, methyl esterSCHEMBL212550DTXSID10313052SJDBEROAEMAOJW-UHFFFAOYSA-NHMS1741F19DAA49092

데이터베이스 식별자

CAS
3490-92-4
PubChem CID
319957
DTXSID
DTXSID10313052
EC Number
640-355-4
Nikkaji
J314.840H

물성

구조 계산 물성보충 중

XLogP
1.5
극성 표면적
101 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
5
회전 가능 결합 수
4
무거운 원자 수
12
형식 전하
0
복잡도
245

물리화학적 성질

녹는점
85 °C · 85 °C
끓는 점
300.8 · 300.8±42.0 °C(Predicted)
밀도
1.254 · 1.254±0.06 g/cm3(Predicted)
물리적 상태
고체
색상
하얀색

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 5건

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral];H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (33.3%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;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 (66.7%);Acute Tox. 4 (66.7%);Skin Irrit. 2 (66.7%);Eye Irrit. 2A (66.7%);Acute Tox. 4 (66.7%);STOT SE 3 (66.7%)

안전 데이터

HS 번호
2930909899
위험 등급
IRRITANT

관련 반응

18건
반응 기록 만들기
HRID 27392 반응식
HRID 27392반응물로uspto-grants-1980_09
HRID 32340 반응식
HRID 32340반응물로uspto-grants-2008_09
HRID 108587 반응식
HRID 108587반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 159309 반응식
HRID 159309반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 165278 반응식
HRID 165278반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 624816 반응식
HRID 624816반응물로uspto-grants-2016_04
HRID 1149668 반응식
HRID 1149668반응물로Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID 1264638 반응식
HRID 1264638반응물로uspto-grants-2003_04
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