5-Chloro-2-methoxy-4-(methylamino)benzoic acid - ≥95% , CAS No.61694-98-2

CAS: 61694-98-2 Cat. No.: C726199 Molecular Weight: 215.63 PubChem CID: 11694216

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CNC1=C(C=C(C(=C1)OC)C(=O)O)Cl
• IUPAC Name: 5-chloro-2-methoxy-4-(methylamino)benzoic acid
• InChIKey: TXJMYISJXPBNCC-UHFFFAOYSA-N
• INCHI: 1S/C9H10ClNO3/c1-11-7-4-8(14-2)5(9(12)13)3-6(7)10/h3-4,11H,1-2H3,(H,12,13)
• Isomeric SMILES: CNC1=C(C=C(C(=C1)OC)C(=O)O)Cl
• PubChem CID: 11694216
• Molecular Weight: 215.63

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 O-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: O-methoxybenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids Aminobenzoic acids Halobenzoic acids Aminophenyl ethers Benzoic acids Methoxyanilines Phenylalkylamines Phenoxy compounds Anisoles Benzoyl derivatives Methoxybenzenes Chlorobenzenes Secondary alkylarylamines Alkyl aryl ethers Aryl chlorides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Organopnictogen compounds Organochlorides Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-methoxybenzoic acid or derivatives - Aminobenzoic acid - Aminobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Aminophenyl ether - Benzoic acid - Methoxyaniline - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Methoxybenzene - Aniline or substituted anilines - Phenylalkylamine - Secondary aliphatic/aromatic amine - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Amino acid - Amino acid or derivatives - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organohalogen compound - Organic oxygen compound - Organochloride - Organonitrogen compound - Organic oxide - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 2 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

• Molecular Weight: 215.630 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 215.035 Da
• Monoisotopic Mass: 215.035 Da
• Topological Polar Surface Area: 58.600 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