5-Bromo-2-[(2-chloro-6-fluorobenzyl)oxy]benzaldehyde , CAS No.309936-81-0

CAS: 309936-81-0 Cat. No.: B1350854 PubChem CID: 759800

Storage

Room temperature

Shipped In

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Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)COC2=C(C=C(C=C2)Br)C=O)F
• IUPAC Name: 5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]benzaldehyde
• InChIKey: QQKRWRWITXVNQN-UHFFFAOYSA-N
• INCHI: 1S/C14H9BrClFO2/c15-10-4-5-14(9(6-10)7-18)19-8-11-12(16)2-1-3-13(11)17/h1-7H,8H2
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)COC2=C(C=C(C=C2)Br)C=O)F
• PubChem CID: 759800

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 Benzoyl derivatives Benzaldehydes Fluorobenzenes Chlorobenzenes Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl chlorides Aryl bromides Organofluorides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Bromobenzene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Aldehyde - Organofluoride - Organochloride - Organobromide - Organohalogen compound - 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: 343.570 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 341.946 Da
• Monoisotopic Mass: 341.946 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• 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