Methyl 3-fluoro-4-formamidobenzoate - ≥95% , CAS No.1314936-23-6

CAS: 1314936-23-6 Cat. No.: M1350830 PubChem CID: 55271063

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: COC(=O)C1=CC(=C(C=C1)NC=O)F
• IUPAC Name: methyl 3-fluoro-4-formamidobenzoate
• InChIKey: HECHHBNGQFHWHW-UHFFFAOYSA-N
• INCHI: 1S/C9H8FNO3/c1-14-9(13)6-2-3-8(11-5-12)7(10)4-6/h2-5H,1H3,(H,11,12)
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)NC=O)F
• Alternate CAS: 1314936-23-6
• PubChem CID: 55271063

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acid esters 3-halobenzoic acids and derivatives Anilides N-arylamides Benzoyl derivatives Fluorobenzenes Aryl fluorides Methyl esters Secondary carboxylic acid amides Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Anilide - Benzoyl - N-arylamide - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• 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: 197.160 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 197.049 Da
• Monoisotopic Mass: 197.049 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 222.000
• 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