1,3-Dichlorobenzene - ≥99% , CAS No.541-73-1

CAS: 541-73-1 Cat. No.: D108536 Formula: C₆H₄Cl₂ Molecular Weight: 147.00 Beilstein Registry Number: 956618 EC Number: 208-792-1

GRADE & PURITY ≥99%

Synonyms

1,3-dichloro-benzene | m-Phenylene dichloride | m-Dichlorobenzene | meta-Dichlorobenzene | m-Dichlorobenzol | Benzene, m-dichloro- | Benzene, 1,3-dichloro- | 2,4-dichlorobenzene | Metadichlorobenzene

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Overview

1,3-Dichlorobenzene is a thermodynamically favoured isomer of 1,4-dichlorobenzene. The heat capacity at constant pressure and density of 1,3-dichlorobenzene was measured in the temperature range from (283.15 to 353.15)K.

Application
1,3-Dichlorobenzene was used to study the effect of solvent vapor pressure on the vertical nanowire of C60 molecules. 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. 

Specifications

Synonyms

1,3-dichloro-benzene | m-Phenylene dichloride | m-Dichlorobenzene | meta-Dichlorobenzene | m-Dichlorobenzol | Benzene, m-dichloro- | Benzene, 1,3-dichloro- | 2,4-dichlorobenzene | Metadichlorobenzene

Specifications & Purity

≥99%

Storage

Protected from light,Room temperature

Shipped In

FedEx DG Service

Purity

≥99%

Names and Identifiers

Pubchem Sid

488181228

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488181228

Canonical Smiles

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

IUPAC Name

1,3-dichlorobenzene

InChIKey

ZPQOPVIELGIULI-UHFFFAOYSA-N

INCHI

1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

Isomeric SMILES

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

WGK Germany

2

RTECS

CZ4499000

UN Number

2810

Packing Group

I

Molecular Weight

147.00

Beilstein

956618

Reaxy-Rn

956618

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=956618&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• External Descriptors: a chloroaromatic compound

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water, soluble in alcohol and ether.
• Sensitivity: Light sensitive
• Refractive Index: 1.5459
• Flash Point(°C): 63℃
• Boil Point(°C): 173°C
• Melt Point(°C): －25-－22 °C
• Molecular Weight: 147.000 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 145.969 Da
• Monoisotopic Mass: 145.969 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 64.900
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1