1,4-Dichlorobenzene-d4 - analytical standard , CAS No.3855-82-1

CAS: 3855-82-1 Cat. No.: D115108 Molecular Weight: 151.03 Beilstein Registry Number: 2047072 EC Number: 684-572-2

GRADE & PURITY Analytical standard

Synonyms

HY-Y0496S | 1,4-Dichloro(~2~H_4_)benzene | 1,4-Dichlorobenzene-d4, analytical standard | Benzene-1,2,4,5-d4, 3,6-dichloro- | 1,4-dichloro-2,3,5,6-tetradeuteriobenzene | 1,4-Dichlorobenzene-d4 | MFCD00000605 | Benzene, 1,4-dichloro-, [2H4] | Tetradeutero-1

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

HY-Y0496S | 1, 4-Dichloro(~2~H_4_)benzene | 1, 4-Dichlorobenzene-d4, analytical standard | Benzene-1, 2, 4, 5-d4, 3, 6-dichloro- | 1, 4-dichloro-2, 3, 5, 6-tetradeuteriobenzene | 1, 4-Dichlorobenzene-d4 | MFCD00000605 | Benzene, 1, 4-dichloro-, [2H4] | Tetradeutero-1

Specifications & Purity

analytical standard

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Grade

Analytical standard

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1Cl)Cl
• IUPAC Name: 1,4-dichloro-2,3,5,6-tetradeuteriobenzene
• InChIKey: OCJBOOLMMGQPQU-RHQRLBAQSA-N
• INCHI: 1S/C6H4Cl2/c7-5-1-2-6(8)4-3-5/h1-4H/i1D,2D,3D,4D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1Cl)[2H])[2H])Cl)[2H]
• WGK Germany: 3
• UN Number: 3077
• Molecular Weight: 151.03
• Beilstein: 2047072
• Reaxy-Rn: 1680023
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1680023&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: 1,4-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: Not available

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

• Sensitivity: Moisture sensitive
• Flash Point(°F): 150.8 °F
• Flash Point(°C): 66°C
• Boil Point(°C): 173°C
• Melt Point(°C): 52-54°C
• Molecular Weight: 151.020 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 149.994 Da
• Monoisotopic Mass: 149.994 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 54.900
• Isotope Atom Count: 4
• 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

References

1. Kunfeng Zhang, Sheng Chang, Enrui Wang, Qi Zhang, Yueting Fan, Yunsong Bai, Moli Zhang, Qing Fu, Wenchao Jia.  (2022)  Occurrence, health risk, and removal efficiency assessment of volatile organic compounds in drinking water treatment plants (DWTPs): An investigation of seven major river basins across China.  Journal of Cleaner Production,      [PMID:] [10.1016/j.jclepro.2022.133762]