2-(Bis(methylsulfanyl)methylidene)propanedinitrile

HCID 99229

Basic information

CAS
5147-80-8
Standard SMILES
CSC(SC)=C(C#N)C#N
InChIKey
FICQFRCPSFCFBY-UHFFFAOYSA-N
Molecular formula
C6H6N2S2
Average molar mass
170.3 g/mol
Monoisotopic mass
169.99724055

Names & identifiers

Preferred name
2-(Bis(methylsulfanyl)methylidene)propanedinitrile
IUPAC
2-[bis(methylsulfanyl)methylidene]propanedinitrile
English name
2-[Di(methylthio)methylidene]malononitrile
Molecular formula
C6H6N2S2
Molecular weight
170.26

Names & synonyms

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
Show more names
NSC 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

Database identifiers

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

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
98.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
10

Physicochemical properties

Melting point
76 · 76-78°C
Boiling point
248.3 · 248.3±40.0 °C(Predicted)
Density
1.256 · 1.256±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
solubility
DMSO (Slightly), Methanol (Slightly)
form
solid

Safety & regulation

GHS classification

GHS Classification · 6 items

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.

Hazard information

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%)

Safety data

wgk
3
ridadr
3439
hs_code
2930909899
risk_code
20/21/22-36/37/38-22
Signal word
Warning
Symbol(GHS)
GHS06,GHS07

Chemistry & industry

Applications

Uses2-[Bis(methylthio)methylene]malononitrile is used as pharmaceutical intermediate.

Upstream & downstream products

Suppliers90 total

上海康恩博医药科技有限公司17510465506 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]

Related reactions

79 records

Compound notes

Loading…