2-(Boc-oxyimino)-2-phenylacetonitrile - ≥99% , CAS No.58632-95-4

CAS: 58632-95-4 Cat. No.: B121590 Molecular Weight: 246.26 Beilstein Registry Number: 2217296 EC Number: 261-370-9

GRADE & PURITY ≥99%

Synonyms

Bis(beta-chloroethyl) vinylphosphonate | LS-14207 | MFCD00001863 | DTXSID6021953 | 2-(tert-Butoxycarbonyloximino)-2-phenylacetonitrile | 2-(tert-butyloxycarbonyloxyimino)-2-phenylacetonitrile | 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile | 2-[[[(

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Overview

Amino-protecting reagent in peptide synthesis.

Specifications

Synonyms

Bis(beta-chloroethyl) vinylphosphonate | LS-14207 | MFCD00001863 | DTXSID6021953 | 2-(tert-Butoxycarbonyloximino)-2-phenylacetonitrile | 2-(tert-butyloxycarbonyloxyimino)-2-phenylacetonitrile | 2-(tert-Butoxycarbonyloxyimino)-2-phenylacetonitrile | 2-[[[(

Specifications & Purity

≥99%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488195451
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195451
• Canonical Smiles: CC(C)(C)OC(=O)ON=C(C#N)C1=CC=CC=C1
• IUPAC Name: tert-butyl [(Z)-[cyano(phenyl)methylidene]amino] carbonate
• InChIKey: QQWYQAQQADNEIC-RVDMUPIBSA-N
• INCHI: 1S/C13H14N2O3/c1-13(2,3)17-12(16)18-15-11(9-14)10-7-5-4-6-8-10/h4-8H,1-3H3/b15-11+
• Isomeric SMILES: CC(C)(C)OC(=O)O/N=C(\C#N)/C1=CC=CC=C1
• WGK Germany: 3
• UN Number: 3439
• Packing Group: III
• Molecular Weight: 246.26
• Beilstein: 2217296
• Reaxy-Rn: 2217296
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2217296&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Organic carbonic acids and derivatives Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Carbonic acid derivative - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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: Soluble in ethyl acetate, ether and benzene. Insoluble in water.
• Sensitivity: Moisture Sensitive，heat sensitive
• Melt Point(°C): 88°C
• Molecular Weight: 246.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 246.1 Da
• Monoisotopic Mass: 246.1 Da
• Topological Polar Surface Area: 71.700 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 367.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Xiaokang Zhu, Xiuwu Wang, Xuli Dong, Lifang Zhang, Dongming Qi, Zan Hua, Tao Chen.  (2023)  Design of polymer-based nanoreactors for efficient acid/base cascade catalysis: A comparative study of site isolation strategies.  JOURNAL OF MOLECULAR STRUCTURE,      [PMID:] [10.1016/j.molstruc.2023.135482]