Anilofos Solution in Methanol - 100μg/mL in Methanol, uncertainty 3% , CAS No.64249-01-0

CAS: 64249-01-0 Cat. No.: BWY397394 Molecular Weight: 367.85 Beilstein Registry Number: 2395778 EC Number: 264-756-5

GRADE & PURITY 100μg/mL in Methanol, uncertainty 3%

Synonyms

Anilofos, PESTANAL(R), analytical standard | Anilophos | S-(2-((4-Chlorophenyl)(isopropyl)amino)-2-oxoethyl) O,O-dimethyl phosphorodithioate | HY-B2016 | AKOS015895538 | FT-0630746 | DTXSID5058149 | Phosphorodithioic acid, S-[2-[(4-chlorophenyl)(1-methyle

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

Anilofos, PESTANAL(R), analytical standard | Anilophos | S-(2-((4-Chlorophenyl)(isopropyl)amino)-2-oxoethyl) O, O-dimethyl phosphorodithioate | HY-B2016 | AKOS015895538 | FT-0630746 | DTXSID5058149 | Phosphorodithioic acid, S-[2-[(4-chlorophenyl)(1-methyle

Specifications & Purity

100μg/mL in Methanol, uncertainty 3%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Names and Identifiers

• Canonical Smiles: CC(C)N(C1=CC=C(C=C1)Cl)C(=O)CSP(=S)(OC)OC
• IUPAC Name: N-(4-chlorophenyl)-2-dimethoxyphosphinothioylsulfanyl-N-propan-2-ylacetamide
• InChIKey: NXQDBZGWYSEGFL-UHFFFAOYSA-N
• INCHI: 1S/C13H19ClNO3PS2/c1-10(2)15(12-7-5-11(14)6-8-12)13(16)9-21-19(20,17-3)18-4/h5-8,10H,9H2,1-4H3
• Isomeric SMILES: CC(C)N(C1=CC=C(C=C1)Cl)C(=O)CSP(=S)(OC)OC
• Molecular Weight: 367.85
• Beilstein: 2395778
• Reaxy-Rn: 2395778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2395778&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Anilides
• Alternative Parents: Chlorobenzenes Dithiophosphate S-esters Dithiophosphate O-esters Aryl chlorides Tertiary carboxylic acid amides Sulfenyl compounds Organothiophosphorus compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anilide - Chlorobenzene - Halobenzene - Aryl halide - Dithiophosphate o-ester - Aryl chloride - Dithiophosphate s-ester - Organic dithiophosphate - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Organothiophosphorus compound - Sulfenyl compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organopnictogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.
• External Descriptors: Organophosphorus herbicides

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

• Flash Point(°C): >100°C
• Molecular Weight: 367.900 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 367.023 Da
• Monoisotopic Mass: 367.023 Da
• Topological Polar Surface Area: 96.200 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 382.000
• 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