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

CAS: 2104-96-3 Cat. No.: B115370 분자식: C₈H₈BrCl₂O₃PS 분자량: 366 Beilstein Registry Number: 1988276 EC 번호: 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

동의어

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

사양 및 순도

analytical standard

보관 조건

Store at 2-8°C

배송

Wet ice

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등급

분석 표준물질

이름과 식별자

Pubchem Sid

528773041

정식 스마일

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

이성체 SMILES

COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl

WGK 독일

3

RTECS

TE7175000

UN 번호

3077

분자량

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
    • 분류 Organic thiophosphoric acids and derivatives
      • Subclass Thiophosphoric acid esters
        • Level5 Aryl thiophosphates
          • Level6 Phenyl thiophosphates

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 용해성: Slightly soluble in water, soluble in benzene, ether, and carbon tetrachloride.
• 발화점(°F): >100 °C
• 발화점(°C): >100°C
• 분자량: 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