Crotoxyphos - 100μg/ml in methanol , CAS No.7700-17-6

CAS: 7700-17-6 Cat. No.: C299518 Formula: C₁₄H₁₉O₆P Molecular Weight: 314.27 EC Number: 231-720-5 PubChem CID: 5371578

GRADE & PURITY 100μg/ml in methanol

Synonyms

NSC-10118 | (Z)-3-(Dimethoxyphosphinyloxy)-2-butenoic acid 1-phenylethyl ester | Ciodrin | Duo-Kill | O,O-Dimethyl O-(1-methyl-2-carboxy-alpha-phenylethyl)vinyl phosphate | OMS 239 | Pantozol 1 | Shell SD 4294 | 1-phenylethyl (E)-3-dimethoxyphosphoryloxyb

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

Specifications

Synonyms

NSC-10118 | (Z)-3-(Dimethoxyphosphinyloxy)-2-butenoic acid 1-phenylethyl ester | Ciodrin | Duo-Kill | O,O-Dimethyl O-(1-methyl-2-carboxy-alpha-phenylethyl)vinyl phosphate | OMS 239 | Pantozol 1 | Shell SD 4294 | 1-phenylethyl (E)-3-dimethoxyphosphoryloxyb

Specifications & Purity

100μg/ml in methanol

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads,FedEx DG Service

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

Names and Identifiers

• Canonical Smiles: CC(C1=CC=CC=C1)OC(=O)C=C(C)OP(=O)(OC)OC
• IUPAC Name: 1-phenylethyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
• InChIKey: XXXSILNSXNPGKG-ZHACJKMWSA-N
• INCHI: 1S/C14H19O6P/c1-11(20-21(16,17-3)18-4)10-14(15)19-12(2)13-8-6-5-7-9-13/h5-10,12H,1-4H3/b11-10+
• Isomeric SMILES: CC(C1=CC=CC=C1)OC(=O)/C=C(\C)/OP(=O)(OC)OC
• PubChem CID: 5371578
• UN Number: 2810
• Molecular Weight: 314.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Fatty acid esters Dialkyl phosphates Enoate esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Fatty acid ester - Dialkyl phosphate - Organic phosphoric acid derivative - Fatty acyl - Phosphoric acid ester - Alkyl phosphate - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

• Molecular Weight: 314.270 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 314.092 Da
• Monoisotopic Mass: 314.092 Da
• Topological Polar Surface Area: 71.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 406.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1