3-(Trifluoromethyl)phenylacetic acid - ≥98% , CAS No.351-35-9

CAS: 351-35-9 Cat. No.: T106646 Peso molecular: 204.15 Beilstein Registry Number: 2213223 Número EC: 206-511-7 PubChem CID: 67695

GRADE & PURITY ≥98%

Synonyms

(3-trifluoromethylphenyl)acetic acid | (3-trifluoromethyl-phenyl)-acetic acid | (3-trifluoromethylphenyl)-acetic acid | FT-0613950 | 3-trifluoromethyl-phenylacetic acid | m-(Trifluoromethyl)phenylacetic acid;2-(3-(Trifluoromethyl)phenyl)acetic acid | 3-(T

Storage

Room temperature

Shipped In

Normal

Descripción general

3-(Trifluoromethyl)phenylacetic acid [(α,α,α-Trifluoro-m-tolyl)acetic acid] was used in the preparation of N,N-diethyl[(α,α,α-triuoro-m-tolyl)]acetamide(DM156)

Specifications

Sinónimos

(3-trifluoromethylphenyl)acetic acid | (3-trifluoromethyl-phenyl)-acetic acid | (3-trifluoromethylphenyl)-acetic acid | FT-0613950 | 3-trifluoromethyl-phenylacetic acid | m-(Trifluoromethyl)phenylacetic acid;2-(3-(Trifluoromethyl)phenyl)acetic acid | 3-(T

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488183995
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183995
• Sonrisas canónicas: C1=CC(=CC(=C1)C(F)(F)F)CC(=O)O
• IUPAC Name: 2-[3-(trifluoromethyl)phenyl]acetic acid
• InChIKey: BLXXCCIBGGBDHI-UHFFFAOYSA-N
• INCHI: 1S/C9H7F3O2/c10-9(11,12)7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
• Isómeros SMILES: C1=CC(=CC(=C1)C(F)(F)F)CC(=O)O
• WGK Alemania: 3
• PubChem CID: 67695
• Peso molecular: 204.15
• Beilstein: 2213223
• Reaxy-Rn: 2213223

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Carbonyl group - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
• 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

• Punto de fusión (°C): 77-78°C
• Peso molecular: 204.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 204.04 Da
• Monoisotopic Mass: 204.04 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 213.000
• 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