1,4-Diisothiocyanatobenzene

Basic Information

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CAS Number

4044-65-9

Molecular Formula

C8H4N2S2

Molecular Weight

192.27 g/mol

Chemical Classification

Fine Chemicals Dyes and Pigments Organic Dyes

Basic Physical Properties

Melting Point

129-131 °C

Boiling Point

339.4°C at 760 mmHg

Water Solubility

Hydrolyzes in water.

Flash Point

167.2°C

Solubility

chloroform: clear

Refractive Index

1.6000 (estimate)

SMILES

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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

InChIKey

OMWQUXGVXQELIX-UHFFFAOYSA-N

LogP

3.1552000000000007

Topological Polar Surface Area

24.72 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

205

Safety Information

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Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled
Sensitization, respiratory

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Hazard Class

Class 6.1 Class 6.1

Sensitiveness

Moisture Sensitive

Synonyms & References

English

Bitoscanatum
BITOSCANATE [HSDB]
p-Phenylene diisothiocyanate;1,4-Diisothiocyanatobenzene;PDITC
SCHEMBL157128
DTXCID1026532
GEO-02685
Jonit
EINECS 223-741-3
Isothiocyanic acid, p-phenylene ester
BS-43781
Biscomate
Bitoscanatum [INN-Latin]
Benzene, 1,4-diisothiocyanato-
NSC 758884
SBI-0207088.P001
BITOSCANATE [MI]
W-200356
p-Phenylene bis(isothiocyanate)
NCGC00166077-01
1,4-phenylendiisothiocyanat
CAS-4044-65-9
Bitoscanato
UNII-6D1R3P86GX
Phenylene-1,4-diisothiocyanate
P1279
NSC758884
BITOSCANATE
HMS3264M11
OMWQUXGVXQELIX-UHFFFAOYSA-
AI3-28258
4044-65-9

MDL Number

MFCD00004811

Customs Code

2930909090

FAQ

What regulatory guidelines apply to 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9)?

1,4-Diisothiocyanatobenzene (CAS: 4044-65-9) is classified under the Globally Harmonized System of Classification and Labeling of Chemicals (GHS) as a skin and eye irritant. For manufacturing and handling, companies should comply with REACH regulations, ensuring that the chemical does not pose an unreasonable risk to human health and the environment. Additionally, FDA and EPA regulations govern its use in consumer products and environmental releases in the United States.

Are there alternatives to 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9) in synthesis?

There are several alternatives to 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9) in synthesis, including 1,3-Diisothiocyanatobenzene and 1,2-Diisothiocyanatobenzene. Other potential substitutes include isomeric diisothiocyanates and related thiocyanates, which can serve as effective reagents in similar chemical processes.

What is the market or research trend for 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9)?

The market for 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9) is driven by its use in the synthesis of drugs, dyes, and polymers. Research trends indicate growing interest in its application in the development of new materials and pharmaceuticals. The trend towards sustainable and environmentally friendly chemical processes is also influencing the demand for this compound.

How should waste containing 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9) be handled?

Waste containing 1,4-Diisothiocyanatobenzene (CAS: 4044-65-9) should be collected and disposed of in accordance with local and national regulations. Incineration is a common method for disposal, provided that it is done in a controlled and properly licensed facility. Professional waste disposal services should be used to ensure safe and environmentally sound handling. Proper protective equipment and safety measures should be followed during waste handling to prevent exposure and environmental contamination.