1,3-Dichloro-5-(methylsulfanyl)benzene

Basic Information

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CAS Number

68121-46-0

Molecular Formula

C7H6Cl2S

Molecular Weight

193.1 g/mol

Chemical Classification

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Melting Point

No data available

Boiling Point

145°C/20mmHg

Density

1.349 g/mL at 25 °C

Flash Point

>230 °F

Refractive Index

n20/D 1.613(lit.)

SMILES

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CSC1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C7H6Cl2S/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3

InChIKey

PSSCMQMQOXVMFG-UHFFFAOYSA-N

LogP

3.715300000000001

Topological Polar Surface Area

0.0 Å²

Hydrogen Bond Donor/Acceptor

0 / 0

Complexity

97.8

Safety Information

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GHS Hazard Pictograms

H315

H319

H335

Hazard Statement

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

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

Hazard Class

Class IRRITANT Class IRRITANT

Class STENCH Class STENCH

Synonyms & References

English

SCHEMBL1713075
68121-46-0
DCPMT
A836011
(3,5-dichlorophenyl)(methyl) sulfane
Benzene, 1,3-dichloro-5-(methylthio)-
D90195
D3520
AS-62195
1,3-dichloro-5-(methylsulfanyl)benzene
3,5-Dichlorothioanisole, 97%
MFCD00870149
FT-0614528
DTXSID50218310
1,3-dichloro-5-methylsulfanylbenzene
3,5-Dichlorophenyl methyl sulfide
3,5-dichloro-thioanisole
(3,5-dichlorophenyl)(methyl)sulfane
1,3-Dichloro-5-(methylthio)benzene
3,5-Dichloro thioanisole
J-511310
1-methylthio-3,5-dichlorobenzene
PSSCMQMQOXVMFG-UHFFFAOYSA-N
AKOS006222086
3,5-Dichlorothioanisole
3,5-dichlorothioanisole
1,3-DICHLORO-5-METHYLSULFANYL-BENZENE
PubChem10647
KSC356A6D
1,5-dichl

MDL Number

MFCD00870149

Customs Code

2930909090

FAQ

What are the physical and chemical properties of 1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0)?

1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0) is a crystalline solid with a molecular weight of approximately 225.01 g/mol. It has a low water solubility of around 0.01 g/L at 25°C. This compound is less reactive than its parent aromatic compounds but can undergo electrophilic substitution reactions. It is insoluble in water but soluble in organic solvents like acetone and dichloromethane.

How is 1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0) typically synthesized?

1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0) can be synthesized by the reaction of 1-chloro-5-(methylthio)benzene with phosphorus oxychloride in the presence of a suitable base like triethylamine. The reaction is highly selective and provides a good yield of the desired product, making this method a common approach in organic synthesis.

What industries use 1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0)?

1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0) is used in the pharmaceutical industry, particularly in the development of certain medications. It is also utilized in the synthesis of some polymer precursors and in the production of organic electronic materials. Its use in semiconductors and sensors is limited but exists.

What precautions should be taken when handling 1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0)?

When handling 1,3-Dichloro-5-(methylsulfanyl)benzene (CAS: 68121-46-0), it is essential to wear appropriate personal protective equipment (PPE) such as gloves and goggles. The reaction should be conducted in a fume hood to minimize exposure. Spills should be cleaned up immediately using appropriate absorbents. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information and emergency procedures.