p-Xylylene Dithiocyanate
Basic information
- CAS
1014-99-9- Standard SMILES
N#CSCc1ccc(CSC#N)cc1- InChIKey
ZMFLUYPLYCZQDR-UHFFFAOYSA-N- Molecular formula
- C10H8N2S2
- Average molar mass
- 220.3 g/mol
- Monoisotopic mass
- 220.01289026
Names & identifiers
- Preferred name
- p-Xylylene Dithiocyanate
- IUPAC
- [4-(thiocyanatomethyl)phenyl]methyl thiocyanate
- English name
- alpha,alpha'-Dithiocyanato-p-xylene
- Molecular formula
- C10H8N2S2
- Molecular weight
- 220.32
Names & synonyms
p-Xylylene Dithiocyanate62855-80-5DTXSID40403516RefChem:169404DTXCID20354370654-827-2678-344-11014-99-9IZZIFFOYWBHUEQ-UHFFFAOYSA-N[4-(thiocyanatomethyl)phenyl]methyl thiocyanate1,4-bis(thiocyanatomethyl)benzeneMFCD00019768
Show more names
α,α'-Dithiocyanato-p-xyleneBenzene, 1,4-bis(isothiocyanatomethyl)-
ALPHA,ALPHA/'-DITHIOCYANATO-P-XYLENEalpha,alpha'-Dithiocyanato-p-xyleneSCHEMBL4941438ZMFLUYPLYCZQDR-UHFFFAOYSA-N[({4-[(cyanosulfanyl)methyl]phenyl}methyl)sulfanyl]carbonitrile1,4-phenylenebis(methylene)thiocyanateAKOS024332888AS-85038
Database identifiers
- CAS
1014-99-9、62855-80-5- PubChem CID
- 4460705
- DTXSID
DTXSID40403516- EC Number
- 654-827-2、678-344-1
- Nikkaji
- J1.084.396K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 98.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 137 °C · 137 °C
- Boiling point
- 372.9 · 372.9±22.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 301 · H301+H331-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
- RIDADR
- 2811 · 2811
- HS Code
- 2930.9 · 2930.90.2900
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Hazard information
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 3 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 2930.90.2900
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H331-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P332+P313+P362+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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