Methyl 4-(2-cyanophenyl)-2-fluorobenzoate - ≥97% , CAS No.1352317-81-7

CAS: 1352317-81-7 Cat. No.: M1341107 Molecular Weight: 255.24

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=C(C=C(C=C1)C2=CC=CC=C2C#N)F
• IUPAC Name: methyl 4-(2-cyanophenyl)-2-fluorobenzoate
• InChIKey: OOFHUTKSKDYNEV-UHFFFAOYSA-N
• INCHI: 1S/C15H10FNO2/c1-19-15(18)13-7-6-10(8-14(13)16)12-5-3-2-4-11(12)9-17/h2-8H,1H3
• Molecular Weight: 255.24

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: Benzoic acid esters 2-halobenzoic acids and derivatives Benzoyl derivatives Benzonitriles Fluorobenzenes Aryl fluorides Vinylogous halides Methyl esters Nitriles Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzoate ester - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Vinylogous halide - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Nitrile - Carbonitrile - Hydrocarbon derivative - Organohalogen compound - Organofluoride - Cyanide - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organic oxide - 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: 255.240 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 255.07 Da
• Monoisotopic Mass: 255.07 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 376.000
• 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