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
• 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