Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate

HCID 2747745

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Basic information

CAS: 17823-58-4
Standard SMILES: CCOC(=O)C(C#N)=C(SC)SC
InChIKey: POABRARINOCORV-UHFFFAOYSA-N
Molecular formula: C8H11NO2S2
Average molar mass: 217.3 g/mol
Monoisotopic mass: 217.02312059

Names & identifiers

Preferred name: Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate
IUPAC: ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate
English name: 3,3-BIS(METHYLTHIO)-2-CYANOACRYLIC ACID ETHYL ESTER
Molecular formula: C8H11NO2S2
Molecular weight: 217.31

Names & synonyms

Ethyl 3,3-Bis(methylthio)-2-cyanoacrylateRefChem:594537677-988-017823-58-4ethyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoateEthyl 2-cyano-3,3-bis(methylthio)acrylate3,3-Bis(methylthio)-2-cyanoacrylic Acid Ethyl Ester2-Propenoic acid, 2-cyano-3,3-bis(methylthio)-, ethyl esterMFCD00143027Ethyl 2-cyano-3,3-bis(methylthio)-2-propenoateSCHEMBL77082DTXSID90372687

Show more names

Ethyl 3,3-Bis(methylthio)-2-cyanoacrylate >Ethyl 2-cyano-3,3-bis(methylthio)-2-propenoateEthyl 2-cyano-3,3-bis(methylthio)acrylate >=98.0% (GC)

STL134948AKOS004903159BS-42147B1411CS-0074120ethyl 2-cyano-3,3-bis(methylthio)-acrylateST51038624ethyl 2-cyano-3,3-dimethylthioprop-2-enoate

Database identifiers

CAS: 17823-58-4
PubChem CID: 2747745
DTXSID: DTXSID90372687
EC Number: 677-988-0
Nikkaji: J254.902F

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 101 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 259

Physicochemical properties

Melting point: 58 °C · 58 °C
Boiling point: 315.6 · 315.6±42.0 °C(Predicted)
Density: 1.216 · 1.216±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
solubility: soluble in Methanol
form: powder to crystal
color: White to Orange to Green
BRN: 1778721 · 1778721
InChI: 1S/C8H11NO2S2/c1-4-11-7(10)6(5-9)8(12-2)13-3/h4H2,1-3H3
InChIKey: POABRARINOCORV-UHFFFAOYSA-N
SMILES: CCOC(=O)\C(C#N)=C(\SC)SC
CAS DataBase Reference: 17823 · 17823-58-4
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301+H311+H331
Precautionary statements: 280 · P280-P301+P310+P330-P302+P352+P312-P304+P340+P311
Hazard Codes: T
Risk Statements: 20 · 20/21/22-36/37/38-23/24/25
Safety Statements: 26 · 26-36/37/39
RIDADR: 2811 · UN 2811 6.1 / PGII
WGK Germany: 3 · 3
HS Code: 29309090 · 29309090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGII
hs_code: 29309090
risk_code: 20/21/22-36/37/38-23/24/25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 26-36/37/39
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301+H311+H331
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
Precautionary statements: P280-P301+P310+P330-P302+P352+P312-P304+P340+P311