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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
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 147.00 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;

 

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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