N,N-Bis(2-cyanoethyl)formamide - ≥90%(HPLC) , CAS No.3445-84-9

CAS: 3445-84-9 Cat. No.: N159291 Molecular Weight: 151.17 EC Number: 222-362-0

GRADE & PURITY ≥90%(HPLC)

Synonyms

MYRFNYCEQURXPT-UHFFFAOYSA- | EINECS 222-362-0 | N,N-bis(2-cyanoethyl) formamide | 4-AMINO-5-BROMO-6-METHOXYPICOLINICACID | InChI=1/C7H9N3O/c8-3-1-5-10(7-11)6-2-4-9/h7H,1-2,5-6H2 | Z575D599N3 | N,N-bis-(2-cyanoethyl)-formamide | N,N-Bis(2-cyanoethyl)formam

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

MYRFNYCEQURXPT-UHFFFAOYSA- | EINECS 222-362-0 | N, N-bis(2-cyanoethyl) formamide | 4-AMINO-5-BROMO-6-METHOXYPICOLINICACID | InChI=1/C7H9N3O/c8-3-1-5-10(7-11)6-2-4-9/h7H, 1-2, 5-6H2 | Z575D599N3 | N, N-bis-(2-cyanoethyl)-formamide | N, N-Bis(2-cyanoethyl)formam

Specifications & Purity

≥90%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥90%(HPLC)

Names and Identifiers

• Pubchem Sid: 504755128
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755128
• Canonical Smiles: C(CN(CCC#N)C=O)C#N
• IUPAC Name: N,N-bis(2-cyanoethyl)formamide
• InChIKey: MYRFNYCEQURXPT-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O/c8-3-1-5-10(7-11)6-2-4-9/h7H,1-2,5-6H2
• Isomeric SMILES: C(CN(CCC#N)C=O)C#N
• Molecular Weight: 151.17
• Reaxy-Rn: 1765294
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1765294&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives
        • Level5 Carboxylic acid amides
          • Level6 Tertiary carboxylic acid amides

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Carboxylic acid amides
• Direct Parent: Tertiary carboxylic acid amides
• Alternative Parents: Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary carboxylic acid amide - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 any atom but H).
• 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 water
• Sensitivity: Moisture sensitive
• Refractive Index: 1.48
• Flash Point(°C): 222 °C
• Boil Point(°C): 122°C/20mmHg(lit.)
• Molecular Weight: 151.170 g/mol
• XLogP3: -0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 151.075 Da
• Monoisotopic Mass: 151.075 Da
• Topological Polar Surface Area: 67.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 186.000
• 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