2-Amino-3,4-dimethylbenzoic Acid - ≥98% , CAS No.50419-58-4

CAS: 50419-58-4 Cat. No.: A101740 Molecular Weight: 165.19 EC Number: 610-529-4

GRADE & PURITY ≥98%

Synonyms

2-amino-3,4-dimethyl-benzoic acid, AldrichCPR | AC-3879 | SY006153 | 2-Amino-3,4-dimethyl benzoic acid | STK802452 | MFCD00130041 | NSC 135928 | PS-5380 | J-507764 | EN300-65903 | Oprea1_099755 | Dimethyl-o-aminobenzoesaure | DTXSID20300317 | AMY17811 | B

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

2-Amino-3,4-dimethylbenzoic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dye stuff.

Specifications

Synonyms

2-amino-3, 4-dimethyl-benzoic acid, AldrichCPR | AC-3879 | SY006153 | 2-Amino-3, 4-dimethyl benzoic acid | STK802452 | MFCD00130041 | NSC 135928 | PS-5380 | J-507764 | EN300-65903 | Oprea1_099755 | Dimethyl-o-aminobenzoesaure | DTXSID20300317 | AMY17811 | B

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189245
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189245
• Canonical Smiles: CC1=C(C(=C(C=C1)C(=O)O)N)C
• IUPAC Name: 2-amino-3,4-dimethylbenzoic acid
• InChIKey: MUOBMUYSNYMSDM-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-5-3-4-7(9(11)12)8(10)6(5)2/h3-4H,10H2,1-2H3,(H,11,12)
• Isomeric SMILES: CC1=C(C(=C(C=C1)C(=O)O)N)C
• Molecular Weight: 165.19
• Reaxy-Rn: 2717789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2717789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Benzoic acids o-Xylenes Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Benzoyl - Aniline or substituted anilines - Xylene - O-xylene - Vinylogous amide - Amino acid - Amino acid or derivatives - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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

• Solubility: Slightly soluble in water.
• Melt Point(°C): 181 °C(dec.)
• Molecular Weight: 165.190 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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