Methyl 3-Amino-4-Chloro-5-Methoxybenzoate , CAS No.63603-10-1

CAS: 63603-10-1 Cat. No.: M732949 Molecular Weight: 317.3 EC Number: 816-432-5 PubChem CID: 49757537

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1Cl)N)C(=O)OC
• IUPAC Name: methyl 3-amino-4-chloro-5-methoxybenzoate
• InChIKey: XUOMUTYNGPAHPH-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO3/c1-13-7-4-5(9(12)14-2)3-6(11)8(7)10/h3-4H,11H2,1-2H3
• Isomeric SMILES: COC1=CC(=CC(=C1Cl)N)C(=O)OC
• PubChem CID: 49757537
• Molecular Weight: 317.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: 4-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters Aminophenyl ethers Methoxyanilines Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Aryl chlorides Methyl esters Amino acids and derivatives Organic oxides Organochlorides Hydrocarbon derivatives Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - Aminobenzoic acid or derivatives - Benzoate ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Aminophenyl ether - Methoxyaniline - Anisole - Phenoxy compound - Benzoyl - Phenol ether - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Ether - Organic nitrogen compound - Organic oxygen compound - Organohalogen compound - Amine - Organochloride - Organonitrogen compound - Primary amine - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy 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

• Melt Point(°C): 76-78°
• Molecular Weight: 215.630 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.035 Da
• Monoisotopic Mass: 215.035 Da
• Topological Polar Surface Area: 61.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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