(tert-Butoxycarbonylmethylene)triphenylphosphorane - ≥98% , CAS No.35000-38-5

CAS: 35000-38-5 Cat. No.: I169778 Molecular Weight: 376.43 EC Number: 609-052-4

GRADE & PURITY ≥98%

Synonyms

(tert.-butoxycarbonylmethylene)-triphenylphosphorane | t-butyloxycarbonylmethylenetriphenylphosphorane | AO-801/41077501 | tert-Butyl(triphenylphosphoranylidene)acetate | ZWZUFQPXYVYAFO-UHFFFAOYSA-N | EC 412-880-7 | Cholest-5-en-3-b-yl stearic acid | (ter

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

Wittig reagent used in the synthesis of aldose reductase inhibitors, a podophyllotoxin derivative,and tautomycin. Versatile Wittig reagent used in medicinal chemistry.

Specifications

Synonyms

(tert.-butoxycarbonylmethylene)-triphenylphosphorane | t-butyloxycarbonylmethylenetriphenylphosphorane | AO-801/41077501 | tert-Butyl(triphenylphosphoranylidene)acetate | ZWZUFQPXYVYAFO-UHFFFAOYSA-N | EC 412-880-7 | Cholest-5-en-3-b-yl stearic acid | (ter

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
• IUPAC Name: tert-butyl 2-(triphenyl-λ5-phosphanylidene)acetate
• InChIKey: ZWZUFQPXYVYAFO-UHFFFAOYSA-N
• INCHI: 1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3
• Isomeric SMILES: CC(C)(C)OC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
• WGK Germany: 3
• Molecular Weight: 376.43
• Reaxy-Rn: 2759875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2759875&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Phenylphosphine - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl group.
• External Descriptors: Not available

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: Sparingly soluble in water.
• Melt Point(°C): 146-155℃
• Molecular Weight: 376.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 376.159 Da
• Monoisotopic Mass: 376.159 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 475.000
• 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