Benzalmalononitrile - ≥98%(GC) , CAS No.2700-22-3

CAS: 2700-22-3 Cat. No.: B151983 Summenformel: C₁₀H₆N₂ Molekulargewicht: 154.17 Beilstein Registry Number: 9895 EG-Nummer: 220-283-6

QUALITÄT & REINHEIT ≥98%(GC)

Synonyms

.alpha.-Cyanocinnamonitrile | 2-(phenylmethylidene)propanedinitrile | 2-(phenylmethylene)Propanedinitrile | TL 237 | B0947 | beta,beta-Styrenedicarbonitrile | 2-Phenyl-1,1-dicyanoethylene | Malonodinitrile, benzylidene | alpha-Cyanocinnamonitrile | Benzyl

Storage

Room temperature

Shipped In

Normal

Übersicht

Benzylidenemalononitrile undergoes rapid and catalyst-free solid/vapor reaction with primary alkyl amines to yield N-benzylidene-amine. It undergoes addition reaction with octyl- and decylzirconocene chloride. It is a potential substrate for soluble methane monooxygenase.
Benzylidenemalononitrile was used in fluorescence-based assay for determination of soluble methane monooxygenase activity in solution.

Spezifikationen

Synonyme

.alpha.-Cyanocinnamonitrile | 2-(phenylmethylidene)propanedinitrile | 2-(phenylmethylene)Propanedinitrile | TL 237 | B0947 | beta,beta-Styrenedicarbonitrile | 2-Phenyl-1,1-dicyanoethylene | Malonodinitrile, benzylidene | alpha-Cyanocinnamonitrile | Benzyl

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

Pubchem Sid

488182403

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182403

Kanonisches Lächeln

C1=CC=C(C=C1)C=C(C#N)C#N

IUPAC Name

2-benzylidenepropanedinitrile

InChIKey

WAVNYPVYNSIHNC-UHFFFAOYSA-N

INCHI

1S/C10H6N2/c11-7-10(8-12)6-9-4-2-1-3-5-9/h1-6H

Isomere SMILES

C1=CC=C(C=C1)C=C(C#N)C#N

WGK Deutschland

3

RTECS

OO3500000

Molekulargewicht

154.17

Beilstein

9895

Reaxy-Rn

1907519

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1907519&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 85 °C
• Molekulargewicht: 154.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 154.053 Da
• Monoisotopic Mass: 154.053 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 247.000
• 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