3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde - ≥96% , CAS No.261763-02-4

CAS: 261763-02-4 Cat. No.: C169123 Molecular Weight: 226.56 EC Number: 620-648-3

GRADE & PURITY ≥96%

Synonyms

SY061847 | FT-0615329 | 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde | 3-Chloro-2-fluoro-5-trifluoromethylbenzaldehyde | 3-chloro-2-fluoro-5-trifluoromethyl-benzaldehyde | 3-chloro-5-trifluoromethyl-2-fluorobenzaldehyde | AKOS015848532 | Benzaldehyde

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY061847 | FT-0615329 | 3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde | 3-Chloro-2-fluoro-5-trifluoromethylbenzaldehyde | 3-chloro-2-fluoro-5-trifluoromethyl-benzaldehyde | 3-chloro-5-trifluoromethyl-2-fluorobenzaldehyde | AKOS015848532 | Benzaldehyde

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488191350
• Canonical Smiles: C1=C(C=C(C(=C1C=O)F)Cl)C(F)(F)F
• IUPAC Name: 3-chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
• InChIKey: MSZTVIFIFJCNRQ-UHFFFAOYSA-N
• INCHI: 1S/C8H3ClF4O/c9-6-2-5(8(11,12)13)1-4(3-14)7(6)10/h1-3H
• Isomeric SMILES: C1=C(C=C(C(=C1C=O)F)Cl)C(F)(F)F
• Molecular Weight: 226.56
• Reaxy-Rn: 19458824
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19458824&ln=

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 Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Vinylogous halides Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Benzaldehyde - Benzoyl - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl fluoride - Aryl chloride - Vinylogous halide - Organofluoride - Organochloride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aldehyde - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 196°C
• Molecular Weight: 226.550 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 225.981 Da
• Monoisotopic Mass: 225.981 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 218.000
• 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