3-Amino-2-methylbenzoic Acid Methyl Ester - ≥96% , CAS No.18583-89-6

CAS: 18583-89-6 Cat. No.: A123493 Molecular Weight: 165.19 Beilstein Registry Number: 2802765 EC Number: 629-093-1

GRADE & PURITY ≥96%

Synonyms

methyl-3-amino-2-methylbenzoate | 3-Amino-o-toluic Acid Methyl Ester | methyl 2-methyl-3-aminobenzoate | methyl 2-methyl-3-aminoben-zoate | BB 0218062 | Z308867796 | A4110 | Benzoic acid, 3-amino-2-methyl-, methyl ester | J-011917 | AM20030221 | SY014708

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

methyl-3-amino-2-methylbenzoate | 3-Amino-o-toluic Acid Methyl Ester | methyl 2-methyl-3-aminobenzoate | methyl 2-methyl-3-aminoben-zoate | BB 0218062 | Z308867796 | A4110 | Benzoic acid, 3-amino-2-methyl-, methyl ester | J-011917 | AM20030221 | SY014708

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488194574
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488194574
• Canonical Smiles: CC1=C(C=CC=C1N)C(=O)OC
• IUPAC Name: methyl 3-amino-2-methylbenzoate
• InChIKey: ZOOQFAUFPWXUMI-UHFFFAOYSA-N
• INCHI: 1S/C9H11NO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,10H2,1-2H3
• Isomeric SMILES: CC1=C(C=CC=C1N)C(=O)OC
• WGK Germany: 3
• Molecular Weight: 165.19
• Beilstein: 2802765
• Reaxy-Rn: 2802765
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802765&ln=

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: Benzoic acid esters
• Alternative Parents: Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Aminotoluenes Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Aminotoluene - Toluene - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
• 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

• Refractive Index: 1.146
• Flash Point(°F): 219.2 °F
• Flash Point(°C): 104°C
• Boil Point(°C): 160°C/14mmHg
• Molecular Weight: 165.190 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.079 Da
• Monoisotopic Mass: 165.079 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 170.000
• 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