2,3-Bis(4-bromophenyl)-2-butenedinitrile - ≥98% , CAS No.82193-93-9

CAS: 82193-93-9 Cat. No.: B304721 Molecular Weight: 388.06

GRADE & PURITY ≥98%

Synonyms

AS-76360 | (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile | 2-Butenedinitrile, 2,3-bis(4-bromophenyl)-, (2E)- | SCHEMBL16208890 | T70757 | AKOS015918414 | SCHEMBL6336519 | 2,3-Bis(4-bromophenyl)-2-butenedinitrile | BIS(4-BROMOPHENYL)FUMARONITRILE | 2,3-bis(

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AS-76360 | (E)-2, 3-bis(4-bromophenyl)but-2-enedinitrile | 2-Butenedinitrile, 2, 3-bis(4-bromophenyl)-, (2E)- | SCHEMBL16208890 | T70757 | AKOS015918414 | SCHEMBL6336519 | 2, 3-Bis(4-bromophenyl)-2-butenedinitrile | BIS(4-BROMOPHENYL)FUMARONITRILE | 2, 3-bis(

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504767251
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767251
• Canonical Smiles: C1=CC(=CC=C1C(=C(C#N)C2=CC=C(C=C2)Br)C#N)Br
• IUPAC Name: (E)-2,3-bis(4-bromophenyl)but-2-enedinitrile
• InChIKey: RWHQRUSYDYNSTI-FOCLMDBBSA-N
• INCHI: 1S/C16H8Br2N2/c17-13-5-1-11(2-6-13)15(9-19)16(10-20)12-3-7-14(18)8-4-12/h1-8H/b16-15+
• Isomeric SMILES: C1=CC(=CC=C1/C(=C(\C#N)/C2=CC=C(C=C2)Br)/C#N)Br
• Alternate CAS: 315203-26-0
• Molecular Weight: 388.06
• Reaxy-Rn: 19303344
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19303344&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Bromobenzenes Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Nitrile - Carbonitrile - Organohalogen compound - Cyanide - Organic nitrogen compound - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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

• Melt Point(°C): 218℃
• Molecular Weight: 388.060 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 387.903 Da
• Monoisotopic Mass: 385.905 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 419.000
• 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