Methyl 3-amino-5-(trifluoromethyl)benzoate - ≥98% , CAS No.22235-25-2

CAS: 22235-25-2 Cat. No.: M182925 Peso molecular: 219.2 Número EC: 827-773-4

GRADE & PURITY ≥98%

Synonyms

3-methoxycarbonyl-5-trifluoromethylaniline | Benzoic acid, 3-amino-5-(trifluoromethyl)-, methyl ester | DTXSID10398622 | Methyl 3-Amino-5-trifluoromethylbenzoate | methyl 3-amino-5-trifluoromethyl-benzoate | AM82923 | GS-3829 | MFCD00625827 | methyl3-amin

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Sinónimos

3-methoxycarbonyl-5-trifluoromethylaniline | Benzoic acid, 3-amino-5-(trifluoromethyl)-, methyl ester | DTXSID10398622 | Methyl 3-Amino-5-trifluoromethylbenzoate | methyl 3-amino-5-trifluoromethyl-benzoate | AM82923 | GS-3829 | MFCD00625827 | methyl3-amin

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Protected from light

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488194652
• Sonrisas canónicas: COC(=O)C1=CC(=CC(=C1)N)C(F)(F)F
• IUPAC Name: methyl 3-amino-5-(trifluoromethyl)benzoate
• InChIKey: UOVPHHSFTNRQHJ-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO2/c1-15-8(14)5-2-6(9(10,11)12)4-7(13)3-5/h2-4H,13H2,1H3
• Isómeros SMILES: COC(=O)C1=CC(=CC(=C1)N)C(F)(F)F
• Peso molecular: 219.2
• Reaxy-Rn: 4733627
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4733627&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 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