1,3-Dichlorobenzene - Standard for GC, ≥99.5% , CAS No.541-73-1

CAS: 541-73-1 Cat. No.: D108531 Molecular Weight: 147.00 Beilstein Registry Number: 956618 EC Number: 208-792-1

GRADE & PURITY Standard for GC, ≥99.5%

Synonyms

1,3-DICHLOROBENZENE [HSDB] | AKOS009031576 | NCGC00091197-01 | 1,3-DICHLOROBENZENE | 1,3-dichloro-benzene | m-Phenylene dichloride | 1,3-Dichlorobenzene 10 microg/mL in Cyclohexane | C19397 | InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4 | F0001-1423 | m-Phenyl

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

1, 3-DICHLOROBENZENE [HSDB] | AKOS009031576 | NCGC00091197-01 | 1, 3-DICHLOROBENZENE | 1, 3-dichloro-benzene | m-Phenylene dichloride | 1, 3-Dichlorobenzene 10 microg/mL in Cyclohexane | C19397 | InChI=1/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4 | F0001-1423 | m-Phenyl

Specifications & Purity

Standard for GC, ≥99.5%

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Standard for GC

Purity

≥99.5%

Names and Identifiers

• 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.
• 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

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