2-amino-2-(3,4,5-trifluorophenyl)acetic acid - ≥97% , CAS No.261952-27-6

CAS: 261952-27-6 Cat. No.: A680413 Molecular Weight: 205.14 PubChem CID: 2777965

GRADE & PURITY ≥97%

Synonyms

amino(3,4,5-trifluorophenyl)acetic acid | 3,4,5-Trifluoro-DL-phenylglycine | H-DL-Phg(3,4,5-TriF)-OH

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

amino(3, 4, 5-trifluorophenyl)acetic acid | 3, 4, 5-Trifluoro-DL-phenylglycine | H-DL-Phg(3, 4, 5-TriF)-OH

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C(=C1F)F)F)C(C(=O)O)N
• IUPAC Name: 2-amino-2-(3,4,5-trifluorophenyl)acetic acid
• InChIKey: SKPOIZISALNBFF-UHFFFAOYSA-N
• INCHI: 1S/C8H6F3NO2/c9-4-1-3(7(12)8(13)14)2-5(10)6(4)11/h1-2,7H,12H2,(H,13,14)
• Isomeric SMILES: C1=C(C=C(C(=C1F)F)F)C(C(=O)O)N
• PubChem CID: 2777965
• Molecular Weight: 205.14

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 Alpha amino acids and derivatives
            • Level7 Alpha amino acids

• 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 - Alpha amino acids and derivatives
• Direct Parent: Alpha amino acids
• Alternative Parents: Fluorobenzenes Aralkylamines Aryl fluorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Aralkylamine - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organonitrogen compound - Primary aliphatic amine - Organooxygen compound - Primary amine - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 205.130 g/mol
• XLogP3: -1.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 205.035 Da
• Monoisotopic Mass: 205.035 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 215.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1