4-(3-(Trifluoromethyl)-3H-diazirin-3-YL)-benzenepropanoic acid - ≥97% , CAS No.1002328-44-0

CAS: 1002328-44-0 Cat. No.: T979529 Peso molecular: 258.2 Número EC: 173-384-1 PubChem CID: 23658810

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1CCC(=O)O)C2(N=N2)C(F)(F)F
• IUPAC Name: 3-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propanoic acid
• InChIKey: JGDZOJLVEAQZEN-UHFFFAOYSA-N
• INCHI: 1S/C11H9F3N2O2/c12-11(13,14)10(15-16-10)8-4-1-7(2-5-8)3-6-9(17)18/h1-2,4-5H,3,6H2,(H,17,18)
• Isómeros SMILES: C1=CC(=CC=C1CCC(=O)O)C2(N=N2)C(F)(F)F
• PubChem CID: 23658810
• Peso molecular: 258.2

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Benzene and substituted derivatives Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Diazirines Carboxylic acids Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpropanoic-acid - Monocyclic benzene moiety - Benzenoid - Carboxylic acid derivative - Carboxylic acid - Diazirine - Monocarboxylic acid or derivatives - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Carbonyl group - Alkyl fluoride - Alkyl halide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic 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

• Peso molecular: 258.200 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 258.062 Da
• Monoisotopic Mass: 258.062 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 354.000
• 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