Structure

1,4-Phenylene Diisothiocyanate

CAS
4044-65-9
Catalog Number
ACM-MO-4044659
Category
Other Products; Isocyanate Monomers
Molecular Weight
192.25 g/mol
Molecular Formula
C8H4N2S2

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Specification

Description
Bitoscanate appears as odorless colorless crystals. Melting point 132°C.
Synonyms
Benzene 1,4-Diisothiocyanate;
Bitoscanate;
1,4-Diisothiocyanatobenzene
IUPAC Name
1,4-diisothiocyanatobenzene
Canonical SMILES
C1=CC(=CC=C1N=C=S)N=C=S
InChI
InChI=1S/C8H4N2S2/c11-5-9-7-1-2-8(4-3-7)10-6-12/h1-4H
InChI Key
OMWQUXGVXQELIX-UHFFFAOYSA-N
Melting Point
130 °C
Solubility
Insoluble in water.Soluble in chloroform, alcohol
Appearance
White to Green to Brown Powder to Crystaline
Color/Form
Colorless needles;Yellowish-white, crystalline powder
Complexity
205
Condition To Avoid
Moisture Sensitive
Covalently-Bonded Unit Count
1
Decomposition
When heated to decomposition it emits very toxic fumes of /hydrogen cyanide, nitrogen and sulfur oxides/.
EC Number
223-741-3
Exact Mass
191.98159g/mol
Formal Charge
0
H-Bond Acceptor
4
H-Bond Donor
0
Heavy Atom Count
12
LogP
log Kow = 4.67 (est)
Monoisotopic Mass
191.98159g/mol
NSC Number
758884
Odor
Odorless;Almost odorless
Other Experimental
Henry's Law constant = 1.13X10-4 atm-cu m/mole at 25 °C /Estimated/;Hydroxyl radical reaction rate constant = 1.3X10-12 cu cm/molec-sec at 25 °C /Estimated/
Physical State
Solid
Rotatable Bond Count
2
UNII
6D1R3P86GX
UN Number
2928
Vapor Pressure
6.2X10-5 mm Hg at 25 °C /Estimated/
XLogP3
4.7
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