Methyl 3-amino-4-(trifluoromethyl)benzoate - ≥98% , CAS No.126541-82-0

CAS: 126541-82-0 Cat. No.: M190407 Molecular Weight: 219.16

GRADE & PURITY ≥98%

Synonyms

Methyl 3-amino-4-(trifluoromethyl)benzoate | SCHEMBL1811282 | A889405 | Benzoic acid, 3-amino-4-(trifluoromethyl)-, methyl ester | AKOS022171873 | BFA54182 | SB78708 | FT-0713102 | EN300-6747409 | MFCD14697987 | DS-5368 | 3-Amino-4-trifluoromethyl-benzoic

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Methyl 3-amino-4-(trifluoromethyl)benzoate | SCHEMBL1811282 | A889405 | Benzoic acid, 3-amino-4-(trifluoromethyl)-, methyl ester | AKOS022171873 | BFA54182 | SB78708 | FT-0713102 | EN300-6747409 | MFCD14697987 | DS-5368 | 3-Amino-4-trifluoromethyl-benzoic

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)C(F)(F)F)N
• IUPAC Name: methyl 3-amino-4-(trifluoromethyl)benzoate
• InChIKey: GESWYDYJQMSAOJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO2/c1-15-8(14)5-2-3-6(7(13)4-5)9(10,11)12/h2-4H,13H2,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1)C(F)(F)F)N
• Molecular Weight: 219.16
• Reaxy-Rn: 4188338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4188338&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: Trifluoromethylbenzenes Aminobenzoic acids and derivatives Benzoyl derivatives Aniline and substituted anilines Methyl esters Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzoate ester - Benzoyl - Aniline or substituted anilines - Methyl ester - Amino acid or derivatives - Carboxylic acid ester - Carboxylic acid derivative - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - 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

• Molecular Weight: 219.160 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 219.051 Da
• Monoisotopic Mass: 219.051 Da
• Topological Polar Surface Area: 52.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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