2,5-Dichlorotoluene - analytical standard , CAS No.19398-61-9

CAS: 19398-61-9 Cat. No.: D113532 Formula: C₇H₆Cl₂ Molecular Weight: 161.03 Beilstein Registry Number: 1859112 EC Number: 243-032-2

GRADE & PURITY Analytical standard

Synonyms

2,5-DICHLOROTOLUENE|19398-61-9|1,4-Dichloro-2-methylbenzene|Benzene, 1,4-dichloro-2-methyl-|Toluene, 2,5-dichloro-|2,5-DCT|NSC86117|EINECS 243-032-2|NSC 86117|Toluene,5-dichloro-|2,5-dichloro-toluene|2,5-Dichlorotoluene, 98%|SCHEMBL167920|Benzene,4-dichlo

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

2,5-DICHLOROTOLUENE | 19398-61-9 | 1,4-Dichloro-2-methylbenzene | Benzene, 1,4-dichloro-2-methyl- | Toluene, 2,5-dichloro- | 2,5-DCT | NSC86117 | EINECS 243-032-2 | NSC 86117 | Toluene,5-dichloro- | 2,5-dichloro-toluene | 2,5-Dichlorotoluene, 98% | SCHEMBL167920 | Benzene,4-dichlo

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528755535

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528755535

Canonical Smiles

CC1=C(C=CC(=C1)Cl)Cl

IUPAC Name

1,4-dichloro-2-methylbenzene

InChIKey

KFAKZJUYBOYVKA-UHFFFAOYSA-N

INCHI

1S/C7H6Cl2/c1-5-4-6(8)2-3-7(5)9/h2-4H,1H3

Isomeric SMILES

CC1=C(C=CC(=C1)Cl)Cl

WGK Germany

3

UN Number

2238

Molecular Weight

161.03

Beilstein

1859112

Reaxy-Rn

1859112

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859112&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: Toluenes Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,4-dichlorobenzene - Toluene - 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

Chemical and Physical Properties

• Refractive Index: 1.546-1.548
• Flash Point(°F): 79℃
• Flash Point(°C): 79℃
• Boil Point(°C): 197-200°C
• Melt Point(°C): 4-5°C
• Molecular Weight: 161.030 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 159.985 Da
• Monoisotopic Mass: 159.985 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 92.900
• 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