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1,3-Dichlorobenzene

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Name

1,3-Dichlorobenzene

EINECS 208-792-1
CAS No. 541-73-1 Density 1.297 g/cm3
PSA 0.00000 LogP 2.99340
Solubility 0.0123 g/100 mL (25 ºC) in water Melting Point -24 ºC
Formula C6H4Cl2 Boiling Point 180.4 ºC at 760 mmHg
Molecular Weight 147.004 Flash Point 63.3 ºC
Transport Information UN 3082 9/PG 3 Appearance colourless liquid
Safety 61-45-36/37-16-7 Risk Codes 22-51/53-39/23/24/25-11
Molecular Structure Molecular Structure of 541-73-1 (1,3-Dichlorobenzene) Hazard Symbols HarmfulXn,DangerousN,ToxicT,FlammableF
Synonyms

Benzene,m-dichloro- (8CI);2,4-Dichlorobenzene;2,6-Dichlorobenzene;m-Dichlorobenzene;m-Dichlorobenzol;NSC 8754;m-Phenylenedichloride;

Article Data 163

1,3-Dichlorobenzene Synthetic route

Reaxys ID: 15739021

Reaxys ID: 15739021

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With triethyl phosphate at 50 - 60℃; under 7.50075 - 22.5023 Torr; Product distribution / selectivity;99%
95-94-3

1,2,4,5-tetrachlorobenzene

A

106-46-7

para-dichlorobenzene

B

95-50-1

1,2-dichloro-benzene

C

541-73-1

1,3-Dichlorobenzene

D

71-43-2

benzene

Conditions
ConditionsYield
With potassium hydroxide; hydrogen; palladium on activated charcoal In water at 50℃; for 0.92h; Yields of byproduct given;A n/a
B n/a
C n/a
D 98%

4-chloro-benzene sulphonyl chloride

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
98%
50-84-0

2,4 dichlorobenzoic acid

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With [Au(1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazol-2-ylidene)(O2CAd)] In toluene at 140℃; for 20h;93%
With silver(I) acetate; potassium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 16h; Inert atmosphere;74%
With C38H53AuN2O2 at 120℃;
19752-55-7

1-bromo-3,5-dichlorobenzene

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With methanol; gold; hydrogen; caesium carbonate at 100℃; under 3800.26 Torr; for 72h;89%
120-82-1

1,2,4-Trichlorobenzene

A

106-46-7

para-dichlorobenzene

B

95-50-1

1,2-dichloro-benzene

C

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at -60℃; Product distribution; Rate constant; Mechanism; Irradiation; radical anion of naphthalene, different temperatures;A 87.2%
B 2.79%
C 9.96%
With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at -70℃; Irradiation;A 87.7%
B 2.97%
C 9.32%
With radical anion of p,p'-di-tert-butylbiphenyl In tetrahydrofuran at 45℃; Irradiation;A 75.3%
B 9.89%
C 13.7%
19230-28-5

1,3-dichloro-2-iodobenzene

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With hydrogen; triethylamine In methanol; water at 120℃; under 22502.3 Torr;87%
With 2-(2-methoxyethoxy)ethyl alcohol; oxygen; sodium hydride In 1,4-dioxane at 20℃; for 18h; Schlenk technique; chemoselective reaction;73%
With sodium methylate In methanol; dimethyl sulfoxide at 50.1℃; Rate constant;
With potassium cyanide; Pd(PPh2(C6H4-p-SO3K))2Cl2; zinc In n-heptane; water at 100℃; for 1h; Inert atmosphere;38 %Chromat.
With hydrogen; triethylamine In methanol; water at 120℃; under 22502.3 Torr; for 44h; Autoclave;87 %Chromat.
50-30-6

2,6-dichlorobenzoic acid

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With silver(I) acetate; potassium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 16h; Inert atmosphere;76%
With acetamide at 225 - 235℃;
With silver carbonate In dimethylsulfoxide-d6 at 120℃; for 16h; Sealed vessel;96 %Spectr.
With silver carbonate In 1,4-dioxane at 130℃; for 24h;
95-94-3

1,2,4,5-tetrachlorobenzene

A

106-46-7

para-dichlorobenzene

B

108-90-7

chlorobenzene

C

95-50-1

1,2-dichloro-benzene

D

541-73-1

1,3-Dichlorobenzene

E

120-82-1

1,2,4-Trichlorobenzene

F

71-43-2

benzene

Conditions
ConditionsYield
With potassium hydroxide; hydrogen; palladium on activated charcoal In water at 50℃; for 0.5h; Product distribution; Aliquat 336 and other phase-transfer catalysts, different multiphase systems, different time and solvents;A n/a
B 4%
C n/a
D n/a
E 4%
F 73%
With potassium hydroxide; sodium hypophosphite; cetyltributylphosphonium bromide; isobutyric Acid; palladium on activated charcoal In 2,2,4-trimethylpentane at 50℃; for 2h; Product distribution; varying conditions (solvent, aqueous phase, hydrogen source, phase-transfer agent, time), other aromatic halides, competitive hydrodehalogenations;
With potassium hydroxide; hydrogen; palladium on activated charcoal In 2,2,4-trimethylpentane at 50℃; for 0.5h; Product distribution; add. of Aliquat 336, var. phase-transfer cat.; var. base: Ca(OH)2; add. of polyethylene glycol monomethyl ether; add of NaBO3*H2O or KF; var. solv. and time;A n/a
B 4 % Chromat.
C n/a
D n/a
E 4 % Chromat.
F 73 % Chromat.
108-43-0

3-monochlorophenol

541-73-1

1,3-Dichlorobenzene

Conditions
ConditionsYield
With phenylphosphorus tetrachloride at 160℃;71%

1,3-Dichlorobenzene Specification

The 1,3-Dichlorobenzene, with the CAS registry number 541-73-1, is also known as m-Dichlorobenzene. It belongs to the product categories of Chlorobenzene Series; Organics; Analytical Chemistry; Standard Solution of Volatile Organic Compounds for Water & Soil Analysis; Standard Solutions (VOC); Alphabetic; Pesticides & Metabolites; Alpha Sort; D; DAlphabetic; DIA - DIC; Volatiles/ Semivolatiles; Aryl; C6; Halogenated Hydrocarbons. Its EINECS registry number is 208-792-1. This chemical's molecular formula is C6H4Cl2 and molecular weight is 147.00. What's more, its IUPAC name is the same with its product name.

Physical properties about 1,3-Dichlorobenzene are: (1)ACD/LogP: 3.42; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.42; (4)ACD/LogD (pH 7.4): 3.42; (5)ACD/BCF (pH 5.5): 234.33; (6)ACD/BCF (pH 7.4): 234.33; (7)ACD/KOC (pH 5.5): 1729.53; (8)ACD/KOC (pH 7.4): 1729.53; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 36.04 cm3; (15)Molar Volume: 113.3 cm3; (16)Surface Tension: 36.7 dyne/cm; (17)Density: 1.297 g/cm3; (18)Flash Point: 63.3 °C; (19)Enthalpy of Vaporization: 39.96 kJ/mol; (20)Boiling Point: 180.4 °C at 760 mmHg; (21)Vapour Pressure: 1.22 mmHg at 25 °C.

Preparation of 1,3-Dichlorobenzene: this chemical can be prepared by 3-Chloro-phenol. This reaction needs reagent phenylphosphorus tetrachloride at temperature of 160 °C. The yield is 71 %.

1,3-Dichlorobenzene can be prepared by 3-Chloro-phenol.

Uses of 1,3-Dichlorobenzene: (1) it is used as an intermediate of pharmaceutical, pesticide and dye industries; (2) it is used to produce other chemicals. For example, it can react with Phenyllithium to get m-Terphenyl. The reaction occurs with solvent diethyl ether at ambient temperature for 14 hours. The yield is 85 %.

1,3-Dichlorobenzene can react with phenyllithium to get m-Terphenyl.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and present an immediate or delayed danger to one or more components of the environment. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. In addition, it has serious irreversible effects through inhalation, in contact with skin and if swallowed. The production is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should keep container tightly closed and you should wear suitable protective clothing and gloves. What's more, you must keep away from sources of ignition and avoid releasing to the environment. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cccc(Cl)c1
(2) InChI: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
(3) InChIKey: ZPQOPVIELGIULI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 1062mg/kg (1062mg/kg)   Mutagenesis. Vol. 2, Pg. 111, 1987.
 

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