3-(Trifluoromethyl)benzaldehyde - ≥95% , CAS No.454-89-7

CAS: 454-89-7 Cat. No.: T141183 Molecular Weight: 174.12 Beilstein Registry Number: 2327537 EC Number: 207-228-1 PubChem CID: 67990

GRADE & PURITY ≥95%

Synonyms

3-(trifluoromethyl)benzenecarbaldehyde | 3-Trifluoromethyl benzaldehyde | 3-(Trifluoromethyl)benzaldehyde | 3-(trifluoromethyl)-benzaldehyde | AC-3866 | I+/-,I+/-,I+/--trifluoro-3-tolualdehyde | a,a,a-trifluoro-m-tolualdehyde | FT-0613919 | alpha, alpha,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

3-(trifluoromethyl)benzenecarbaldehyde | 3-Trifluoromethyl benzaldehyde | 3-(Trifluoromethyl)benzaldehyde | 3-(trifluoromethyl)-benzaldehyde | AC-3866 | I+/-, I+/-, I+/--trifluoro-3-tolualdehyde | a, a, a-trifluoro-m-tolualdehyde | FT-0613919 | alpha, alpha,

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504754234
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754234
• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C=O
• IUPAC Name: 3-(trifluoromethyl)benzaldehyde
• InChIKey: NMTUHPSKJJYGML-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3O/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-5H
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)C=O
• WGK Germany: 3
• PubChem CID: 67990
• Molecular Weight: 174.12
• Beilstein: 2327537
• Reaxy-Rn: 2327537

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: Benzoyl derivatives Benzaldehydes Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzoyl - Benzaldehyde - Aryl-aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aldehyde - 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Refractive Index: 1.4639-1.4659
• Flash Point(°F): 68℃
• Flash Point(°C): 68℃
• Boil Point(°C): 83-86°C
• Molecular Weight: 174.120 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 174.029 Da
• Monoisotopic Mass: 174.029 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 164.000
• 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. Bo Cao, Xiaodan Huang, Wenxiang Zhang, Peng Wu.  (2022)  Fluorine-Containing Flow Modifier for BN/PPS Composites Enabled by Low Surface Energy.  MOLECULES,  27  (22): (8066).  [PMID:36432166] [10.3390/molecules27228066]