3-(Trifluoromethyl)benzoic acid - ≥98% , CAS No.454-92-2

CAS: 454-92-2 Cat. No.: T107270 Molecular Weight: 190.12 Beilstein Registry Number: 2049239 EC Number: 207-230-2 PubChem CID: 9963

GRADE & PURITY ≥98%

Synonyms

Q27128433 | flurtamone TP2 | NSC 43025 | FQXQBFUUVCDIRK-UHFFFAOYSA- | meta-trifluoromethyl benzoic acid | SCHEMBL40186 | Tox21_300654 | .alpha.,.alpha.,.alpha.-Trifluoro-m-toluic acid | AC-2637 | InChI=1/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q27128433 | flurtamone TP2 | NSC 43025 | FQXQBFUUVCDIRK-UHFFFAOYSA- | meta-trifluoromethyl benzoic acid | SCHEMBL40186 | Tox21_300654 | .alpha., .alpha., .alpha.-Trifluoro-m-toluic acid | AC-2637 | InChI=1/C8H5F3O2/c9-8(10, 11)6-3-1-2-5(4-6)7(12)13/h1-4H, (H,

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181060
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181060
• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
• IUPAC Name: 3-(trifluoromethyl)benzoic acid
• InChIKey: FQXQBFUUVCDIRK-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3O2/c9-8(10,11)6-3-1-2-5(4-6)7(12)13/h1-4H,(H,12,13)
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(=O)O
• WGK Germany: 3
• PubChem CID: 9963
• Molecular Weight: 190.12
• Beilstein: 2049239
• Reaxy-Rn: 2049239

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Trifluoromethylbenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Trifluoromethylbenzenes
• Alternative Parents: Benzoic acids Benzoyl derivatives Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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: benzoic acids - (trifluoromethyl)benzenes

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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 238.4°C
• Melt Point(°C): 105°C
• Molecular Weight: 190.120 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 190.024 Da
• Monoisotopic Mass: 190.024 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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

References

1. Chenxu Geng, Aibing Chen, Yuxiu Sun, Chenxu Zhang, Zixian Qin, Zhengqing Zhang, Zhenjie Gu, Zhihua Qiao.  (2024)  Spacial regulation of precise aperture in metal–organic frameworks towards ultrahigh-selective mixed matrix membranes for low-energy-consumption C3H6/C3H8 separation.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.151451]