Methyl 3-aminobenzoate - ≥98%(GC)(T) , CAS No.4518-10-9

CAS: 4518-10-9 Cat. No.: M139488 Molecular Weight: 151.17 EC Number: 224-842-5

GRADE & PURITY ≥98%(GC)(T)

Synonyms

Methyl 3-aminobenzoate | Benzoic acid, 3-amino-, methyl ester | 3-(Methoxycarbonyl)aniline | methyl3-aminobenzoate | Methyl m-aminobenzoate | 3-Aminobenzoic Acid Methyl Ester | 3-Amino-benzoic acid methyl ester | Methyl-3-aminobenzoate

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 3-aminobenzoate | Benzoic acid, 3-amino-, methyl ester | 3-(Methoxycarbonyl)aniline | methyl3-aminobenzoate | Methyl m-aminobenzoate | 3-Aminobenzoic Acid Methyl Ester | 3-Amino-benzoic acid methyl ester | Methyl-3-aminobenzoate

Specifications & Purity

≥98%(GC)(T)

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%(GC)(T)

Names and Identifiers

• Pubchem Sid: 504755266
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755266
• Canonical Smiles: COC(=O)C1=CC(=CC=C1)N
• IUPAC Name: methyl 3-aminobenzoate
• InChIKey: VZDNXXPBYLGWOS-UHFFFAOYSA-N
• INCHI: 1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=CC=C1)N
• Molecular Weight: 151.17
• Reaxy-Rn: 1101468
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1101468&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 Methyl esters Amino acids and derivatives Monocarboxylic acids and derivatives Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Benzoate ester - Benzoyl - Aniline or substituted anilines - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Monocarboxylic acid or derivatives - 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 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

• Solubility: Soluble in Methanol
• Boil Point(°C): 170 °C/20 mmHg
• Melt Point(°C): 53 °C
• Molecular Weight: 151.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 151.063 Da
• Monoisotopic Mass: 151.063 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 147.000
• 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

References

1. Tingye Gu, Qing Guo, Dongming Qi, Pu Gao, Weiguo Chen, Zhihua Cui, Sateesh Bandaru.  (2025)  Synthesis of carboxylic acid N-hydroxysuccinimidyl ester dyes and their reactive dyeing on silk fibroin.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2025.112696]