2,6-Dichloro-3,5-dimethoxybenzaldehyde - ≥95% , CAS No.287175-08-0

CAS: 287175-08-0 Cat. No.: D991708 Molecular Weight: 235.06 PubChem CID: 10799733

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC(=C(C(=C1Cl)C=O)Cl)OC
• IUPAC Name: 2,6-dichloro-3,5-dimethoxybenzaldehyde
• InChIKey: VDBQFLMOULMNOE-UHFFFAOYSA-N
• INCHI: 1S/C9H8Cl2O3/c1-13-6-3-7(14-2)9(11)5(4-12)8(6)10/h3-4H,1-2H3
• Isomeric SMILES: COC1=CC(=C(C(=C1Cl)C=O)Cl)OC
• PubChem CID: 10799733
• Molecular Weight: 235.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Dichlorobenzenes Benzoyl derivatives Benzaldehydes Anisoles Alkyl aryl ethers Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - M-dimethoxybenzene - Anisole - Benzaldehyde - Benzoyl - 1,3-dichlorobenzene - Phenol ether - Phenoxy compound - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl-aldehyde - Aryl chloride - Aryl halide - Vinylogous halide - Ether - Organooxygen compound - Organochloride - Organohalogen compound - Aldehyde - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 235.060 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.985 Da
• Monoisotopic Mass: 233.985 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 184.000
• 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