1,4-Phenylene diisothiocyanate Structure

1,4-Phenylene diisothiocyanate

Chemical Properties

Melting point 129-131 °C (lit.)
Boiling point 339.4±25.0 °C(Predicted)
Density  1.3675 (rough estimate)
refractive index  1.6000 (estimate)
storage temp.  −20°C
solubility  chloroform: clear
form  powder
color  white
Water Solubility  Hydrolyzes in water.
Sensitive  Moisture Sensitive
Merck  14,1308
BRN  2414340
InChI 1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChIKey OMWQUXGVXQELIX-UHFFFAOYSA-N
SMILES S=C=Nc1ccc(cc1)N=C=S
CAS DataBase Reference 4044-65-9(CAS DataBase Reference)
EWG's Food Scores 1
FDA UNII 6D1R3P86GX
EPA Substance Registry System Bitoscanate (4044-65-9)
UNSPSC Code 12352200
NACRES NA.22

Safety

Symbol(GHS) Skull and Crossbones (GHS06)Health Hazard (GHS08)
Signal wordDanger
Hazard statements H301-H315-H319-H334-H335
Precautionary statements P301+P310+P330-P302+P352-P305+P351+P338
Hazard Codes  Xn,Xi
Risk Statements  22-36/37/38-42
Safety Statements  22-26-36/37
RIDADR  UN 2811 6.1/PG 3
WGK Germany  3
RTECS  NX9150000
F  10-21
Hazard Note  Irritant
TSCA  TSCA listed
HazardClass  6.1
PackingGroup  II
HS Code  29291090
Storage Class 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects
Hazard Classifications Acute Tox. 3 Oral
Eye Irrit. 2
Resp. Sens. 1
Skin Irrit. 2
STOT SE 3
Hazardous Substances Data 4044-65-9(Hazardous Substances Data)
Toxicity LD50 oral in mouse: 230mg/kg
NFPA 704:
1
3 1

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