2-Bromo-6-(trifluoromethoxy)cinnamic acid - ≥98% , CAS No.1381952-87-9

CAS: 1381952-87-9 Cat. No.: B937509 Molecular Weight: 311.05 PubChem CID: 74892347

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)C=CC(=O)O)OC(F)(F)F
• IUPAC Name: (E)-3-[2-bromo-6-(trifluoromethoxy)phenyl]prop-2-enoic acid
• InChIKey: KNJWTLTVMGGYTF-SNAWJCMRSA-N
• INCHI: 1S/C10H6BrF3O3/c11-7-2-1-3-8(17-10(12,13)14)6(7)4-5-9(15)16/h1-5H,(H,15,16)/b5-4+
• Isomeric SMILES: C1=CC(=C(C(=C1)Br)/C=C/C(=O)O)OC(F)(F)F
• PubChem CID: 74892347
• Molecular Weight: 311.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Cinnamic acids and derivatives
      • Subclass Hydroxycinnamic acids and derivatives
        • Level5 Coumaric acids and derivatives
          • Level6 Coumaric acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Cinnamic acids and derivatives
• Subclass: Hydroxycinnamic acids and derivatives
• Intermediate Tree Nodes: Coumaric acids and derivatives
• Direct Parent: Coumaric acids
• Alternative Parents: Cinnamic acids Styrenes Phenoxy compounds Phenol ethers Bromobenzenes Aryl bromides Trihalomethanes Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cinnamic acid - Coumaric acid - Phenoxy compound - Phenol ether - Styrene - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Trihalomethane - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organohalogen compound - Carbonyl group - Alkyl fluoride - Organobromide - Organofluoride - Organooxygen compound - Halomethane - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as coumaric acids. These are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of 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: 311.050 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 309.945 Da
• Monoisotopic Mass: 309.945 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 304.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1