GRADE & PURITY 1000ug/ml in Purge and Trap Methanol

Synonyms

CHLORONEB [ISO] | EINECS 220-222-3 | PFIADAMVCJPXSF-UHFFFAOYSA- | Tox21_300739 | Chloronebe [French] | CCRIS 5996 | 1,4-Dichloro-2,5-dimethoxybenzene | 1,4-dichloro-2,5-dimethoxy-benzene | AS-83520 | Chloroneb 65W Fungicide (Salt/Mix) | NCGC00163812-03 |

Storage

Room temperature

Shipped In

Normal

Overview

Pesticides Single Component Standards

Specifications

Synonyms

CHLORONEB [ISO] | EINECS 220-222-3 | PFIADAMVCJPXSF-UHFFFAOYSA- | Tox21_300739 | Chloronebe [French] | CCRIS 5996 | 1, 4-Dichloro-2, 5-dimethoxybenzene | 1, 4-dichloro-2, 5-dimethoxy-benzene | AS-83520 | Chloroneb 65W Fungicide (Salt/Mix) | NCGC00163812-03 |

Specifications & Purity

1000ug/ml in Purge and Trap Methanol

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C=C1Cl)OC)Cl
• IUPAC Name: 1,4-dichloro-2,5-dimethoxybenzene
• InChIKey: PFIADAMVCJPXSF-UHFFFAOYSA-N
• INCHI: 1S/C8H8Cl2O2/c1-11-7-3-6(10)8(12-2)4-5(7)9/h3-4H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C=C1Cl)OC)Cl
• WGK Germany: 2
• RTECS: CZ4750000
• UN Number: 3077
• Packing Group: III
• Molecular Weight: 207.06
• Beilstein: 1952749
• Reaxy-Rn: 1952749
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1952749&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Dichlorobenzenes Anisoles Alkyl aryl ethers Aryl chlorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Phenol ether - 1,4-dichlorobenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Organochloride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• External Descriptors: dichlorobenzene - dimethoxybenzene - aromatic fungicide

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): >100°C
• Molecular Weight: 207.050 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 205.99 Da
• Monoisotopic Mass: 205.99 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 127.000
• 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

References

1. Wei Guo, Yao Qin, Cheng Liu, Binbin Guo, Junhua Zou, Zenghong Xie, Ling Wu.  (2021)  Unveiling the intermediates/pathways towards photocatalytic dechlorination of 3,3′,4,4′-trtrachlorobiphenyl over Pd /TiO2(B) nanosheets.  APPLIED CATALYSIS B-ENVIRONMENTAL,      [PMID:] [10.1016/j.apcatb.2021.120526]