3-Amino-4-methoxybenzoic acid - ≥98% , CAS No.2840-26-8

CAS: 2840-26-8 Cat. No.: A113935 Molecular Weight: 167.16 Beilstein Registry Number: 14(2)360 EC Number: 220-634-3

GRADE & PURITY ≥98%

Synonyms

3-amino 4-methoxy benzoic acid | 3-amino-4-methoxybenzoic acid; 3-amino-p-anisic acid | DTXSID70951070 | 5-Carboxy-2-methoxyaniline | AM83070 | SY046669 | 3-Amino-4-methoxybenzoicacid | BENZOIC ACID, 3-AMINO-4-METHOXY- | 3-Amino-4-methoxybenzoic | FT-0615

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-amino 4-methoxy benzoic acid | 3-amino-4-methoxybenzoic acid; 3-amino-p-anisic acid | DTXSID70951070 | 5-Carboxy-2-methoxyaniline | AM83070 | SY046669 | 3-Amino-4-methoxybenzoicacid | BENZOIC ACID, 3-AMINO-4-METHOXY- | 3-Amino-4-methoxybenzoic | FT-0615

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182419
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182419
• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)O)N
• IUPAC Name: 3-amino-4-methoxybenzoic acid
• InChIKey: FDGAEAYZQQCBRN-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
• Isomeric SMILES: COC1=C(C=C(C=C1)C(=O)O)N
• WGK Germany: 3
• RTECS: DG2872000
• Molecular Weight: 167.16
• Beilstein: 14(2)360
• Reaxy-Rn: 3243089
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3243089&ln=

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 P-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: P-methoxybenzoic acids and derivatives
• Alternative Parents: Aminobenzoic acids Methoxyanilines Aminophenyl ethers Benzoic acids Phenoxy compounds Methoxybenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Amino acids Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organic oxides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-methoxybenzoic acid or derivatives - Aminobenzoic acid or derivatives - Aminobenzoic acid - Benzoic acid - Methoxyaniline - Aminophenyl ether - Anisole - Methoxybenzene - Aniline or substituted anilines - Phenol ether - Benzoyl - Phenoxy compound - Alkyl aryl ether - Amino acid - Amino acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 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): 208-210°C
• Molecular Weight: 167.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 167.058 Da
• Monoisotopic Mass: 167.058 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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