CAS 4044-65-9 1,4-Phenylene diisothiocyanate

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Monomers

1,4-Phenylene diisothiocyanate

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Catalog Number

ACM4044659

Product Name

1,4-Phenylene diisothiocyanate

Structure

CAS

4044-65-9

Category

Monomers

Description

Bitoscanate appears as odorless colorless crystals. Melting point 132°C.

IUPAC Name

1,4-diisothiocyanatobenzene

Molecular Weight

192.3g/mol

Molecular Formula

C8H4N2S2

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

270 °F (EPA, 1998);132.0 °C;132 °C

Purity

MP 128-130deg

Solubility

Practically insoluble in water. Sol in alcohol, chloroform.;Soluble in acetone and acetic acid

Color/Form

Colorless needles;Yellowish-white, crystalline powder

Complexity

205

Covalently-Bonded Unit Count

EC Number

223-741-3

Exact Mass

191.98159g/mol

Formal Charge

Heavy Atom Count

Log P

log Kow = 4.67 (est)

MeSH Entry Terms

1,4-phenylenediisothiocyanate;bitoscanate;Jonit;L-6842;phenylene diisothiocyanate

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/

Rotatable Bond Count

UNII

6D1R3P86GX

UN Number

2928

Vapor Pressure

6.2X10-5 mm Hg at 25 °C /Estimated/

XLogP3

4.7

MSDS

Download MSDS

COA