2-Hydroxy-5-(trifluoromethoxy)benzoic acid - ≥98% , CAS No.129644-57-1

CAS: 129644-57-1 Cat. No.: H586925 Molecular Weight: 222.12 EC Number: 642-555-7

GRADE & PURITY ≥98%

Synonyms

2-hydroxy-5-(trifluoromethoxy)benzoic acid, AldrichCPR | 5-(trifluoromethoxy)salicylic acid | 5-(trifluoromethoxy) salicylic acid | 5-trifluoromethoxysalicylic acid | FT-0643112 | SCHEMBL1505143 | AKOS005254755 | 2-Hydroxy-5-trifluoromethoxybenzoic acid |

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

2-hydroxy-5-(trifluoromethoxy)benzoic acid, AldrichCPR | 5-(trifluoromethoxy)salicylic acid | 5-(trifluoromethoxy) salicylic acid | 5-trifluoromethoxysalicylic acid | FT-0643112 | SCHEMBL1505143 | AKOS005254755 | 2-Hydroxy-5-trifluoromethoxybenzoic acid |

Specifications & Purity

≥98%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504761893
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761893
• Canonical Smiles: C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)O
• IUPAC Name: 2-hydroxy-5-(trifluoromethoxy)benzoic acid
• InChIKey: HNYMLXYADOZCNY-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)O
• Molecular Weight: 222.12
• Reaxy-Rn: 7707040
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7707040&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Hydroxybenzoic acid derivatives
          • Level6 Salicylic acid and derivatives
            • Level7 Salicylic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Hydroxybenzoic acid derivatives - Salicylic acid and derivatives
• Direct Parent: Salicylic acids
• Alternative Parents: Benzoic acids 4-alkoxyphenols Phenoxy compounds Phenol ethers Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Salicylic acid - 4-alkoxyphenol - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic oxide - Organic oxygen compound - Organooxygen compound - Halomethane - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
• 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

• Melt Point(°C): 129.5-135.5°C
• Molecular Weight: 222.120 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 222.014 Da
• Monoisotopic Mass: 222.014 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 241.000
• 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