1,3-Dichlorobenzene

Base Information

• Chemical Name: 1,3-Dichlorobenzene
• CAS No.: 541-73-1
• Molecular Formula: C6H4Cl2
• Molecular Weight: 147.004
• Hs Code.: 2903.69 Oral rat LD50: 500 mg/kg
• European Community (EC) Number: 208-792-1
• ICSC Number: 1095
• NSC Number: 8754
• UN Number: 2810,1993
• UNII: 75W0WNE5FP
• DSSTox Substance ID: DTXSID6022056
• Nikkaji Number: J2.641G
• Wikipedia: 1,3-Dichlorobenzene
• Wikidata: Q2216854
• Metabolomics Workbench ID: 55463
• ChEMBL ID: CHEMBL45235
• Mol file: 541-73-1.mol

Synonyms:1,3-dichlorobenzene;m-dichlorobenzene

Chemical Property of 1,3-Dichlorobenzene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 5 mm Hg ( 38.8 °C)
• Melting Point: -24 ºC
• Refractive Index: n20/D 1.546(lit.)
• Boiling Point: 180.4 ºC at 760 mmHg
• Flash Point: 63.3 ºC
• PSA: 0.00000
• Density: 1.297 g/cm³
• LogP: 2.99340
• Storage Temp.: 0-6°C
• Solubility.: Difficult to mix.
• Water Solubility.: 0.0123 g/100 mL (25 ºC)
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 145.9690055
• Heavy Atom Count: 8
• Complexity: 64.9
• Transport DOT Label: Poison

Purity/Quality:

99% ^*data from raw suppliers

1,3-Dichlorobenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,T,F
• Hazard Codes: Xn,N,T,F
• Statements: 22-51/53-39/23/24/25-23/24/25-11
• Safety Statements: 61-45-36/37-16-7

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Chlorinated Aromatics
• Canonical SMILES: C1=CC(=CC(=C1)Cl)Cl
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The vapour is irritating to the eyes, skin and respiratory tract.
• Effects of Long Term Exposure: The substance may have effects on the kidneys and liver.
• Physical properties: 1,3-Dichlorobenzene is a clear, colorless liquid with a disinfectant or musty-type odor. Soluble in alcohol, ether, insoluble in water. At 40 °C, the average odor threshold concentration and the lowest concentration at which an odor was detected were 170 and 177 μg/L, respectively. At 25 °C, the lowest concentration at which a taste was detected was 190 μg/L, respectively (Young et al., 1996).
• Uses: 1,3-Dichlorobenzene is used in medicine, and dyes. And it is also used to study the effect of solvent vapor pressure on the vertical nanowire of C60 molecules1. 1,3-Dichlorobenzene, a chlorinated aromatic hydrocarbon, can be detected in environmental samples using an advanced Fourier transform infrared spectroscopy-attenuated total reflectance (FTIR-ATR) sensor. 1,3-Dichlorobenzene is used in organic synthesis that can synthesize fungicides imazalil, propiconazole, epiconazole, and insecticides insectaphos. It is also used in the synthesis of 1,2-diaminobenzene, in addition, it is also used as a solvent in the fields of dyes, medicine, resin, rubber and so on.

Technology Process of 1,3-Dichlorobenzene

There total 178 articles about 1,3-Dichlorobenzene which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.0%

→ 1,3-Dichlorobenzene (541-73-1)

Guidance literature:

With triethyl phosphate; at 50 - 60 ℃; under 7.50075 - 22.5023 Torr; Product distribution / selectivity;

Reference yield: 98.0%

1,2,4,5-tetrachlorobenzene (95-94-3) → para-dichlorobenzene (106-46-7,84348-21-0) + 1,2-dichloro-benzene (95-50-1) + 1,3-Dichlorobenzene (541-73-1) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1)

Guidance literature:

With potassium hydroxide; hydrogen; palladium on activated charcoal; In water; at 50 ℃; for 0.92h; Yields of byproduct given;

DOI:10.1021/jo00071a041

Reference yield: 98.0%

4-chloro-benzene sulphonyl chloride → 1,3-Dichlorobenzene (541-73-1)

Guidance literature:

upstream raw materials:

meta-dinitrobenzene

1-bromo-3-chlorobenzene

para-dichlorobenzene

ethanol

Downstream raw materials:

N-phenylcinnamaldimine

methylammonium carbonate

2',4'-dichloropropiophenone

4-(2',4'-dichlorobenzyl)-nitrobenzene

Refernces

• 1、 ?tv?s, Sándor B.,Fül?p, Ferenc,Kónya, Zoltán,Kukovecz, ákos,Márton, András,Mészáros, Rebeka,Pálinkó, István,Szabados, Márton,Varga, Gábor. "Exploiting a silver-bismuth hybrid material as heterogeneous noble metal catalyst for decarboxylations and decarboxylative deuterations of carboxylic acids under batch and continuous flow conditions". . p. 4685 - 4696. Retrieved 2021/07/12.
• 2、 -. "Efficient synthesis method of meta-fluoranisole (by machine translation)". Paragraph 0026; 0030; 0036; 0040; 0046; 0050; 0056; 0060. . Retrieved 2020/06/05.