1-Chloro-3-fluoro-2-isothiocyanatobenzene

Basic Information

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CAS Number

899806-25-8

Molecular Formula

C7H3ClFNS

Molecular Weight

187.63 g/mol

Chemical Classification

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Electronic Chemicals Semiconductor Materials Etchants

Basic Physical Properties

Boiling Point

261℃

Density

1.31

Flash Point

112℃

SMILES

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C1=CC(=C(C(=C1)Cl)N=C=S)F

InChI

InChI=1S/C7H3ClFNS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H

InChIKey

DFQHWRCYXUNZDH-UHFFFAOYSA-N

LogP

3.2134

Topological Polar Surface Area

12.36 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

181

Synonyms & References

English

1-Chloro-3-fluoro-2-isothiocyanatobenzene
Benzene, 1-chloro-3-fluoro-2-isothiocyanato-
2-Chloro-6-Fluorophenylisothiocyanate
1-Chloro-3-fluoro-2-isothiocyanatobenzene (ACI)
(2-Chloro-6-fluorophenyl)isothiocyanate
1-Chloro-3-fluoro-2-isothiocyanato-benzene
MFCD09878160
2-chloro-6-fluorophenyl isothiocyanate
AKOS006310148
DA-29562
DFQHWRCYXUNZDH-UHFFFAOYSA-N
J-504506
FS-4364
2-Chloro-6-fluorophenylisothiocyanate
DTXSID00650246
SCHEMBL158972
899806-25-8
2-Chloro-6-Fluorophenyl isothiocyante
1-chloro-3-fluoro-2-isothio-cyanatobenzene
SY065256

MDL Number

MFCD09878160

FAQ

What regulatory guidelines apply to 1-Chloro-3-fluoro-2-isothiocyanatobenzene (CAS: 899806-25-8)?

1-Chloro-3-fluoro-2-isothiocyanatobenzene (CAS: 899806-25-8) falls under the scope of the REACH regulations in the EU, which require registration for substances above one tonne per year. It is also categorized under the Globally Harmonized System of Classification and Labelling of Chemicals (GHS) as a hazardous substance, requiring proper labeling and safety data sheets (SDS). FDA and EPA regulations may also apply for its use in the U.S., especially if it is used in pharmaceuticals or pesticides.

Are there alternatives to 1-Chloro-3-fluoro-2-isothiocyanatobenzene in synthesis?

Alternatives to 1-Chloro-3-fluoro-2-isothiocyanatobenzene in synthesis might include isomeric compounds such as 1-bromo-3-fluoro-2-isothiocyanatobenzene or 1-fluoro-3-chloro-2-isothiocyanatobenzene. Common reagents like thiourea or thiocyanic acid can also be used as substitutes depending on the specific needs of the synthesis. These alternatives can offer similar functional groups for various applications in organic chemistry.

What is the market or research trend for 1-Chloro-3-fluoro-2-isothiocyanatobenzene?

The market for 1-Chloro-3-fluoro-2-isothiocyanatobenzene (CAS: 899806-25-8) is growing with increasing interest in its use as a precursor in the synthesis of other pharmaceuticals and agrochemicals. Research trends indicate a focus on its application in developing new antiviral and anticancer drugs. The demand for this compound is expected to rise due to its specific reactivity and functionality in organic synthesis.

How should waste containing 1-Chloro-3-fluoro-2-isothiocyanatobenzene be handled?

Waste containing 1-Chloro-3-fluoro-2-isothiocyanatobenzene (CAS: 899806-25-8) should be collected in appropriate containers and disposed of through professional waste disposal services. Incineration is a common method for the disposal of such hazardous waste, ensuring complete destruction and minimizing environmental impact. Additionally, proper environmental protection measures should be taken, including the use of personal protective equipment and adherence to local and international environmental regulations.