3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid - ≥95% , CAS No.37040-43-0

CAS: 37040-43-0 Cat. No.: P700622 Molecular Weight: 278.19 EC Number: 999-097-9 PubChem CID: 2764344

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCCC(=O)O
• IUPAC Name: 3-[2-nitro-4-(trifluoromethyl)anilino]propanoic acid
• InChIKey: FRTPACJKQFUDEY-UHFFFAOYSA-N
• INCHI: 1S/C10H9F3N2O4/c11-10(12,13)6-1-2-7(8(5-6)15(18)19)14-4-3-9(16)17/h1-2,5,14H,3-4H2,(H,16,17)
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])NCCC(=O)O
• PubChem CID: 2764344
• Molecular Weight: 278.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Beta amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives
• Direct Parent: Beta amino acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Nitroaromatic compounds Secondary alkylarylamines Amino acids Propargyl-type 1,3-dipolar organic compounds Carboxylic acids Organic oxoazanium compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organic zwitterions Carbonyl compounds Organofluorides Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Beta amino acid or derivatives - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Phenylalkylamine - Aniline or substituted anilines - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Amino acid - Organic nitro compound - Carboxylic acid - Monocarboxylic acid or derivatives - Organic oxoazanium - Secondary amine - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organofluoride - Amine - Organohalogen compound - Organic oxide - Organopnictogen compound - Alkyl halide - Alkyl fluoride - Organooxygen compound - Hydrocarbon derivative - Organic zwitterion - Organic nitrogen compound - Organic oxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.
• 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): 128-131°
• Molecular Weight: 278.180 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 278.051 Da
• Monoisotopic Mass: 278.051 Da
• Topological Polar Surface Area: 95.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 343.000
• 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