4-Chloro-3-(trifluoromethoxy)benzoic acid - ≥98% , CAS No.886500-50-1

CAS: 886500-50-1 Cat. No.: C195590 Molecular Weight: 240.56

GRADE & PURITY ≥98%

Synonyms

4-Chloro-3-(trifluoromethoxy)benzoic acid|886500-50-1|4-Chloro-3-trifluoromethoxy-benzoic acid|Benzoic acid, 4-?chloro-?3-?(trifluoromethoxy)?-|4-Chloro-3-(trifluoromethoxy)benzoicacid|SCHEMBL4283750|DTXSID30590646|AMY22091|MFCD06660238|AKOS015956816|AS-1

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-Chloro-3-(trifluoromethoxy)benzoic acid | 886500-50-1 | 4-Chloro-3-trifluoromethoxy-benzoic acid | Benzoic acid, 4-?chloro-?3-?(trifluoromethoxy)?- | 4-Chloro-3-(trifluoromethoxy)benzoicacid | SCHEMBL4283750 | DTXSID30590646 | AMY22091 | MFCD06660238 | AKOS015956816 | AS-1

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504768625
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768625
• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)Cl
• IUPAC Name: 4-chloro-3-(trifluoromethoxy)benzoic acid
• InChIKey: GTBBHPFHWDVWMS-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClF3O3/c9-5-2-1-4(7(13)14)3-6(5)15-8(10,11)12/h1-3H,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)Cl
• Molecular Weight: 240.56
• Reaxy-Rn: 19800886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19800886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 4-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Aryl chlorides Trihalomethanes Carboxylic acids Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 4-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Trihalomethane - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
• 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

• Solubility: Sparingly Soluble in water.
• Melt Point(°C): 123-126℃
• Molecular Weight: 240.560 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 239.98 Da
• Monoisotopic Mass: 239.98 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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