3,6-dichloro-N-(2-fluorophenyl)-2-methoxybenzamide , CAS No.707522

CAS: 707522 Cat. No.: D939857 Molecular Weight: 314.100

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1C(=O)NC2=CC=CC=C2F)Cl)Cl
• IUPAC Name: 3,6-dichloro-N-(2-fluorophenyl)-2-methoxybenzamide
• InChIKey: CKULBKBTFGAIIB-UHFFFAOYSA-N
• INCHI: 1S/C14H10Cl2FNO2/c1-20-13-9(16)7-6-8(15)12(13)14(19)18-11-5-3-2-4-10(11)17/h2-7H,1H3,(H,18,19)
• Molecular Weight: 314.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: 2-halobenzoic acids and derivatives 3-halobenzoic acids and derivatives Benzamides Phenoxy compounds Anisoles Methoxybenzenes Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Aryl chlorides Aryl fluorides Vinylogous halides Secondary carboxylic acid amides Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - 2-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Anisole - Phenoxy compound - Benzoyl - 1,4-dichlorobenzene - Phenol ether - Methoxybenzene - Alkyl aryl ether - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl fluoride - Aryl halide - Aryl chloride - Vinylogous halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organooxygen compound - Organohalogen compound - Organochloride - Organofluoride - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= 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

Chemical and Physical Properties

• Molecular Weight: 314.100 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 313.007 Da
• Monoisotopic Mass: 313.007 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 345.000
• 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