3-Cyanobenzylzinc bromide solution - 0.5 M in THF , CAS No.117269-72-4

CAS: 117269-72-4 Cat. No.: C331829 Molecular Weight: 261.43 PubChem CID: 4464150

GRADE & PURITY 0.5 M in THF

Synonyms

AKOS015888864 | 3-cyanobenzylzinc bromide | 3-Cyanobenzylzinc bromide, 0.50 M in THF | DTXSID301303183 | 3-Cyanobenzylzinc bromide 0.5 M in Tetrahydrofuran | MFCD01311398 | J-003545 | bromozinc(1+);3-methanidylbenzonitrile | (3-cyanobenzyl)zinc(II) bromid

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS015888864 | 3-cyanobenzylzinc bromide | 3-Cyanobenzylzinc bromide, 0.50 M in THF | DTXSID301303183 | 3-Cyanobenzylzinc bromide 0.5 M in Tetrahydrofuran | MFCD01311398 | J-003545 | bromozinc(1+);3-methanidylbenzonitrile | (3-cyanobenzyl)zinc(II) bromid

Specifications & Purity

0.5 M in THF

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.

Names and Identifiers

• Pubchem Sid: 508808928
• Canonical Smiles: [CH2-]C1=CC(=CC=C1)C#N.[Zn+]Br
• IUPAC Name: bromozinc(1+);3-methanidylbenzonitrile
• InChIKey: DOAJWWPVOOHMFV-UHFFFAOYSA-M
• INCHI: 1S/C8H6N.BrH.Zn/c1-7-3-2-4-8(5-7)6-9;;/h2-5H,1H2;1H;/q-1;;+2/p-1
• Isomeric SMILES: [CH2-]C1=CC(=CC=C1)C#N.[Zn+]Br
• WGK Germany: 3
• PubChem CID: 4464150
• Molecular Weight: 261.43

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Organic transition metal salts Organic metal halides Organic metal bromide salts Nitriles Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Organic metal halide - Organic metal bromide salt - Organic metal salt - Organic transition metal salt - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organonitrogen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Flash Point(°F): 1.4 °F
• Flash Point(°C): -17 °C
• Molecular Weight: 261.399 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 258.897 Da
• Monoisotopic Mass: 258.897 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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: 2

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