(2-Bromo-6-(trifluoromethoxy)phenyl)methanol - ≥98% , CAS No.1253189-03-5

CAS: 1253189-03-5 Cat. No.: B1358762 Molecular Weight: 271.03 PubChem CID: 66770602

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Br)CO)OC(F)(F)F
• IUPAC Name: [2-bromo-6-(trifluoromethoxy)phenyl]methanol
• InChIKey: DTDOTSMDADDJEH-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrF3O2/c9-6-2-1-3-7(5(6)4-13)14-8(10,11)12/h1-3,13H,4H2
• Isomeric SMILES: C1=CC(=C(C(=C1)Br)CO)OC(F)(F)F
• PubChem CID: 66770602
• Molecular Weight: 271.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzyl alcohols Bromobenzenes Aryl bromides Trihalomethanes Primary alcohols Organofluorides Organobromides Hydrocarbon derivatives Aromatic alcohols Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzyl alcohol - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Alcohol - Organofluoride - Organobromide - Organohalogen compound - Organooxygen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Halomethane - Organic oxygen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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: 271.030 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 269.95 Da
• Monoisotopic Mass: 269.95 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• 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