5,6-Dichlorovanillin , CAS No.18268-69-4

CAS: 18268-69-4 Cat. No.: D989971 分子式: C₈H₆Cl₂O₃ 分子量: 221.030

Storage

Room temperature

Specifications

保管条件

Room temperature

名前と識別子

• カノニカル・スマイル: COC1=C(C(=C(C(=C1)C=O)Cl)Cl)O
• IUPAC Name: 2,3-dichloro-4-hydroxy-5-methoxybenzaldehyde
• InChIKey: LQDPWXPJJUUISU-UHFFFAOYSA-N
• INCHI: 1S/C8H6Cl2O3/c1-13-5-2-4(3-11)6(9)7(10)8(5)12/h2-3,12H,1H3
• 分子量: 221.030

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds O-chlorophenols Methoxybenzenes M-chlorophenols Dichlorobenzenes Benzoyl derivatives Anisoles Alkyl aryl ethers Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Benzoyl - Methoxybenzene - 1,2-dichlorobenzene - 3-halophenol - Phenol ether - 2-halophenol - 3-chlorophenol - 2-chlorophenol - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl-aldehyde - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Vinylogous halide - Ether - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

化学的性質と物理的性質

• 分子量: 221.030 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 219.969 Da
• Monoisotopic Mass: 219.969 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 188.000
• 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