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
Show more names
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
- Formal charge
- 0
- Complexity
- 213
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
- color
- off-white
- InChI
- 1S/C6H6N2S2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
- InChIKey
- FICQFRCPSFCFBY-UHFFFAOYSA-N
- SMILES
- CS\C(SC)=C(\C#N)C#N
- EPA Substance Registry System
- Propanedinitrile, [bis(methylthio)methylene]- (5147-80-8)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H331-H335
- Precautionary statements
- 261 · P261-P280-P304+P340-P305+P351+P338-P405-P501a
- Hazard Codes
- T,Xi,Xn
- Risk Statements
- 20 · 20/21/22-36/37/38-22
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 3439 · 3439
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- HazardClass
- IRRITANT
- HS Code
- 2930909899 · 2930909899
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 Oral · Acute Tox. 4 Oral
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
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
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
- hazard_code
- T,Xi,Xn
- hazard_note
- Toxic
- safety_code
- 26-36/37/39
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H312-H315-H319-H331-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P261-P280-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
Uses2-[Bis(methylthio)methylene]malononitrile is used as pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers90 total
Related reactions
Compound notes
Loading…