2-Bromo-2-cyano-N,N-dimethylacetamide - ≥90% , CAS No.15430-62-3

CAS: 15430-62-3 Cat. No.: B152952 Molecular Weight: 191.03 EC Number: 239-441-0

GRADE & PURITY ≥90%

Synonyms

EINECS 239-441-0 | MFCD00040509 | 2-(N,N-Dimethylcarbamoyl)-2-bromoacetonitrile | 2-Bromo-2-cyano-N,N-dimethylacetamide, AldrichCPR | 2-Bromo-2-cyano-N,N-dimethylacetamide | N,N-Dimethyl-2-bromo-2-cyanoacetamide | AS-81305 | FT-0691568 | AKOS015833939 | S

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

EINECS 239-441-0 | MFCD00040509 | 2-(N, N-Dimethylcarbamoyl)-2-bromoacetonitrile | 2-Bromo-2-cyano-N, N-dimethylacetamide, AldrichCPR | 2-Bromo-2-cyano-N, N-dimethylacetamide | N, N-Dimethyl-2-bromo-2-cyanoacetamide | AS-81305 | FT-0691568 | AKOS015833939 | S

Specifications & Purity

≥90%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥90%

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)C(C#N)Br
• IUPAC Name: 2-bromo-2-cyano-N,N-dimethylacetamide
• InChIKey: HLAJXHYCSPHGGI-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrN2O/c1-8(2)5(9)4(6)3-7/h4H,1-2H3
• Isomeric SMILES: CN(C)C(=O)C(C#N)Br
• Molecular Weight: 191.03
• Reaxy-Rn: 1857053
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1857053&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 Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl bromides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tertiary carboxylic acid amide - Carbonitrile - Nitrile - Alkyl bromide - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Alkyl halide - 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

• Boil Point(°C): 135°C/3mmHg(lit.)
• Molecular Weight: 191.030 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 189.974 Da
• Monoisotopic Mass: 189.974 Da
• Topological Polar Surface Area: 44.100 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1