2-Amino-3-(trifluoromethyl)benzoic acid - ≥97% , CAS No.313-12-2

CAS: 313-12-2 Cat. No.: W136219 Molecular Weight: 205.13 Beilstein Registry Number: 2844022 EC Number: 625-821-7 PubChem CID: 604569

GRADE & PURITY ≥97%

Synonyms

2-amino-3-trifluoromethylbenzoic acid | 2-amino-3-trifluoromethyl-benzoic acid | 2-Amino-3-trifluoromethyl benzoic acid | 3-Trifluoromethylanthranilic acid | FT-0631935 | AKOS005064001 | Benzoic acid, 2-amino-3-trifluoromethyl- | DTXSID10345454 | EN300-65

Storage

Room temperature

Shipped In

Normal

Overview

A useful intermediate for the syntheses of antimicrobial benzoisothiazolones and dithiobis(benzamides).

Specifications

Synonyms

2-amino-3-trifluoromethylbenzoic acid | 2-amino-3-trifluoromethyl-benzoic acid | 2-Amino-3-trifluoromethyl benzoic acid | 3-Trifluoromethylanthranilic acid | FT-0631935 | AKOS005064001 | Benzoic acid, 2-amino-3-trifluoromethyl- | DTXSID10345454 | EN300-65

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759490
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759490
• Canonical Smiles: C1=CC(=C(C(=C1)C(F)(F)F)N)C(=O)O
• IUPAC Name: 2-amino-3-(trifluoromethyl)benzoic acid
• InChIKey: UNLVJVQEDSDPIN-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO2/c9-8(10,11)5-3-1-2-4(6(5)12)7(13)14/h1-3H,12H2,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C(=C1)C(F)(F)F)N)C(=O)O
• WGK Germany: 3
• PubChem CID: 604569
• Molecular Weight: 205.13
• Beilstein: 2844022

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: Trifluoromethylbenzenes Benzoic acids Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Primary amines Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Trifluoromethylbenzene - Benzoic acid - Benzoyl - Aniline or substituted anilines - Vinylogous amide - Amino acid or derivatives - Amino acid - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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

• Melt Point(°C): 153-156°C
• Molecular Weight: 205.130 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 205.035 Da
• Monoisotopic Mass: 205.035 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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