Bromophos-methyl - analytical standard , CAS No.2104-96-3

CAS: 2104-96-3 Cat. No.: B115370 Molecular Weight: 366 Beilstein Registry Number: 1988276 EC Number: 218-277-3

GRADE & PURITY Analytical standard

Synonyms

BROMOFOS [HSDB] | EINECS 218-277-3 | HSDB 6573 | O,O-Dimethyl-O-(2,5-dichlor-4-bromphenyl)-thionophosphat [German] | Thiophosphate de O,5-dichlorophenyle | Thiophosphate de O,O-dimethyle et de O-4-bromo-2,5-dichlorophenyle [French] | O-(4-Bromo-2,-dicloro

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

BROMOFOS [HSDB] | EINECS 218-277-3 | HSDB 6573 | O, O-Dimethyl-O-(2, 5-dichlor-4-bromphenyl)-thionophosphat [German] | Thiophosphate de O, 5-dichlorophenyle | Thiophosphate de O, O-dimethyle et de O-4-bromo-2, 5-dichlorophenyle [French] | O-(4-Bromo-2, -dicloro

Specifications & Purity

analytical standard

Storage

Store at 2-8°C

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: COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl
• IUPAC Name: (4-bromo-2,5-dichlorophenoxy)-dimethoxy-sulfanylidene-λ5-phosphane
• InChIKey: NYQDCVLCJXRDSK-UHFFFAOYSA-N
• INCHI: 1S/C8H8BrCl2O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3
• Isomeric SMILES: COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl
• WGK Germany: 3
• RTECS: TE7175000
• UN Number: 3077
• Molecular Weight: 366
• Beilstein: 1988276
• Reaxy-Rn: 1988276
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1988276&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Phenyl thiophosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Organic thiophosphoric acids and derivatives
• Subclass: Thiophosphoric acid esters
• Intermediate Tree Nodes: Aryl thiophosphates
• Direct Parent: Phenyl thiophosphates
• Alternative Parents: Thiophosphate triesters Phenoxy compounds Dichlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Organooxygen compounds Organochlorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenyl thiophosphate - Phenoxy compound - 1,4-dichlorobenzene - Thiophosphate triester - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organohalogen compound - Organobromide - Organochloride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl thiophosphates. These are organothiophosphorus compounds that contain a thiophosphoric acid O-esterified with a phenyl group.
• External Descriptors: Organophosphorus insecticides

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

• Solubility: Slightly soluble in water, soluble in benzene, ether, and carbon tetrachloride.
• Flash Point(°F): >100 °C
• Flash Point(°C): >100°C
• Molecular Weight: 366.000 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 363.849 Da
• Monoisotopic Mass: 363.849 Da
• Topological Polar Surface Area: 59.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 276.000
• 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. Linfeng Chen, Xike Tian, Yong Li, Liqiang Lu, Yulun Nie, Yanxin Wang.  (2020)  Broad-spectrum pesticide screening by multiple cholinesterases and thiocholine sensors assembled high-throughput optical array system.  JOURNAL OF HAZARDOUS MATERIALS,      [PMID:33254811] [10.1016/j.jhazmat.2020.123830]