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

HCID 319957CAS 3490-92-4

기본 정보

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 물성

XLogP: 1.5
극성 표면적: 101 Å²
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

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%)