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

HCID 319957

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Basic information

CAS: 3490-92-4
Standard SMILES: COC(=O)C(C#N)=C(SC)SC
InChIKey: SJDBEROAEMAOJW-UHFFFAOYSA-N
Molecular formula: C7H9NO2S2
Average molar mass: 203.3 g/mol
Monoisotopic mass: 203.00747088

Names & identifiers

Preferred name: Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
IUPAC: methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
English name: Methyl 2-cyano-3,3-di(methylthio)acrylate
Molecular formula: C7H9NO2S2
Molecular weight: 203.28

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 101 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 245

Physicochemical properties

Melting point: 85 °C · 85 °C
Boiling point: 300.8 · 300.8±42.0 °C(Predicted)
Density: 1.254 · 1.254±0.06 g/cm3(Predicted)
form: solid
color: White
Symbol(GHS): 2 · GHS02
Signal word: Warning
Hazard statements: 228 · H228
Precautionary statements: 403 · P403-P501c
HazardClass: IRRITANT
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

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%)