4-[(4-Methoxybenzylidene)amino]benzonitrile - ≥98% , CAS No.13036-19-6

CAS: 13036-19-6 Cat. No.: M158724 Molecular Weight: 236.27 Beilstein Registry Number: 4,5 EC Number: 235-900-4

GRADE & PURITY ≥98%

Synonyms

Benzonitrile, 4-(((4-methoxyphenyl)methylene)amino)- | Benzonitrile, 4-[[(4-methoxyphenyl)methylene]amino]- | 4-((4-Methoxybenzylidene)amino)benzonitrile | EINECS 235-900-4 | 4-[(p-Anisylidene)amino]benzonitrile | 4-Methoxybenzyliden-4-cyanoanilin | 4-([(

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzonitrile, 4-(((4-methoxyphenyl)methylene)amino)- | Benzonitrile, 4-[[(4-methoxyphenyl)methylene]amino]- | 4-((4-Methoxybenzylidene)amino)benzonitrile | EINECS 235-900-4 | 4-[(p-Anisylidene)amino]benzonitrile | 4-Methoxybenzyliden-4-cyanoanilin | 4-([(

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187507
• Canonical Smiles: COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C#N
• IUPAC Name: 4-[(4-methoxyphenyl)methylideneamino]benzonitrile
• InChIKey: SZTAFPBCQLNZQR-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2O/c1-18-15-8-4-13(5-9-15)11-17-14-6-2-12(10-16)3-7-14/h2-9,11H,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)C=NC2=CC=C(C=C2)C#N
• Molecular Weight: 236.27
• Beilstein: 4,5
• Reaxy-Rn: 788120
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=788120&ln=

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: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Shiff bases Propargyl-type 1,3-dipolar organic compounds Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - Shiff base - Aldimine - Ether - Carbonitrile - Nitrile - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Imine - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - 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

• Solubility: Soluble in Methanol
• Molecular Weight: 236.270 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 236.095 Da
• Monoisotopic Mass: 236.095 Da
• Topological Polar Surface Area: 45.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 315.000
• 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