2-Bromo-5-(trifluoromethoxy)benzoic acid - ≥97% , CAS No.403646-48-0

CAS: 403646-48-0 Cat. No.: B679279 Molecular Weight: 285.02 EC Number: 630-060-9 PubChem CID: 2783313

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)Br
• IUPAC Name: 2-bromo-5-(trifluoromethoxy)benzoic acid
• InChIKey: QIUVPBVZKOVBSY-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrF3O3/c9-6-2-1-4(15-8(10,11)12)3-5(6)7(13)14/h1-3H,(H,13,14)
• Isomeric SMILES: C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)Br
• PubChem CID: 2783313
• Molecular Weight: 285.02

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: 2-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers 1-carboxy-2-haloaromatic compounds Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous halides Trihalomethanes Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Organobromides Alkyl fluorides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Halobenzoic acid - 2-halobenzoic acid - 2-halobenzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - 1-carboxy-2-haloaromatic compound - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous halide - Trihalomethane - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - Organic oxide - Organic oxygen compound - Alkyl halide - 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

• Molecular Weight: 285.010 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 283.93 Da
• Monoisotopic Mass: 283.93 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