2,2-Diethoxypropionitrile - ≥98% , CAS No.56011-12-2

CAS: 56011-12-2 Cat. No.: D137273 Molecular Weight: 143.19 Beilstein Registry Number: 3(4)1516 EC Number: 629-279-2

GRADE & PURITY ≥98%

Synonyms

2,2-Diethoxypropionitrile | 2,2-diethoxy-propionitrile | 2,2-diethoxypro-pionitrile | D2866 | DTXSID80340693 | AKOS015913028 | diethoxypropionitrile | MFCD00209573 | SCHEMBL443248 | D90123 | 2,2'-Diethoxypropanenitrile | 2,2-Diethoxypropanenitrile | FT-06

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,2-Diethoxypropionitrile can be prepared by the reaction of orthoacetic acid ethyl ester with HCN.

2,2-Diethoxypropionitrile may be used in the synthesis of [2H4]-acetyl-2-thiazoline.It may be used in the synthesis of 2-acetyl-2-thiazoline by condensation reaction with cysteamine, followed by the hydrolysis.

Specifications

Synonyms

2, 2-Diethoxypropionitrile | 2, 2-diethoxy-propionitrile | 2, 2-diethoxypro-pionitrile | D2866 | DTXSID80340693 | AKOS015913028 | diethoxypropionitrile | MFCD00209573 | SCHEMBL443248 | D90123 | 2, 2'-Diethoxypropanenitrile | 2, 2-Diethoxypropanenitrile | FT-06

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504759283
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759283
• Canonical Smiles: CCOC(C)(C#N)OCC
• IUPAC Name: 2,2-diethoxypropanenitrile
• InChIKey: QPFCLGADWIWYFW-UHFFFAOYSA-N
• INCHI: 1S/C7H13NO2/c1-4-9-7(3,6-8)10-5-2/h4-5H2,1-3H3
• Isomeric SMILES: CCOC(C)(C#N)OCC
• WGK Germany: 3
• UN Number: 1993
• Packing Group: III
• Molecular Weight: 143.19
• Beilstein: 3(4)1516
• Reaxy-Rn: 1754253
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754253&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Ethers
        • Level5 Acetals
          • Level6 Ketals

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Acetals
• Direct Parent: Ketals
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Ketal - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as ketals. These are acetals derived from ketones by replacement of the oxo group by two hydrocarbyloxy groups R2C(OR)2 ( R not Hydrogen ). This term, once abandoned, has been reinstated as a subclass of acetals.
• 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

• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4
• Flash Point(°F): 111.2 °F
• Flash Point(°C): 44°C
• Boil Point(°C): 79°C/45mmHg
• Molecular Weight: 143.180 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 143.095 Da
• Monoisotopic Mass: 143.095 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 130.000
• 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