3-(4-Cyanophenyl)-5-methoxybenzoic acid - ≥95% , CAS No.1261920-72-2

CAS: 1261920-72-2 Cat. No.: C1238963 Molecular Weight: 253.25

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)C#N
• IUPAC Name: 3-(4-cyanophenyl)-5-methoxybenzoic acid
• InChIKey: OYUAQCQKKWSPFH-UHFFFAOYSA-N
• INCHI: 1S/C15H11NO3/c1-19-14-7-12(6-13(8-14)15(17)18)11-4-2-10(9-16)3-5-11/h2-8H,1H3,(H,17,18)
• Molecular Weight: 253.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: M-methoxybenzoic acids and derivatives Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Benzonitriles Anisoles Alkyl aryl ethers Nitriles Carboxylic acids Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - M-methoxybenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Anisole - Benzonitrile - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Carboxylic acid derivative - Carboxylic acid - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Cyanide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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

• Molecular Weight: 253.250 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 253.074 Da
• Monoisotopic Mass: 253.074 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 365.000
• 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