4-Amino-3-(trifluoromethoxy)benzoic acid - ≥98% , CAS No.175278-22-5

CAS: 175278-22-5 Cat. No.: A120781 Molecular Weight: 221.14 EC Number: 630-313-3

GRADE & PURITY ≥98%

Synonyms

SCHEMBL417462 | 4-amino-3-(trifluoromethoxy)benzoic Acid | AKOS005257322 | Benzoic acid, 4-amino-3-(trifluoromethoxy)- | J-514343 | A3892 | CL8103 | 4-amino-3-(trifluoromethyoxy)benzoic acid | 4-amino-3-trifluoromethoxybenzoic acid | 4-amino-3-trifluorome

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL417462 | 4-amino-3-(trifluoromethoxy)benzoic Acid | AKOS005257322 | Benzoic acid, 4-amino-3-(trifluoromethoxy)- | J-514343 | A3892 | CL8103 | 4-amino-3-(trifluoromethyoxy)benzoic acid | 4-amino-3-trifluoromethoxybenzoic acid | 4-amino-3-trifluorome

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192768
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)N
• IUPAC Name: 4-amino-3-(trifluoromethoxy)benzoic acid
• InChIKey: IXJFWBNYFTWBOR-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)N
• Molecular Weight: 221.14
• Reaxy-Rn: 10163452
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10163452&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 Aniline and substituted anilines Benzoyl derivatives Phenol ethers Phenoxy compounds Amino acids Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Organopnictogen compounds Alkyl fluorides Primary amines
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Aniline or substituted anilines - Phenol ether - Amino acid or derivatives - Amino acid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary amine - Hydrocarbon derivative - Halomethane - 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

• Molecular Weight: 221.130 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 221.03 Da
• Monoisotopic Mass: 221.03 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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