2-Chloro-6-hydroxy-4-methoxybenzaldehyde - ≥95% , CAS No.116475-68-4

CAS: 116475-68-4 Cat. No.: C691468 Summenformel: C₈H₇ClO₃ Molekulargewicht: 186.59 PubChem CID: 21107085

QUALITÄT & REINHEIT ≥95%

Storage

Room temperature

Spezifikationen

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Produkteigenschaften

ALogP

2.2

Namen und Kennungen

Kanonisches Lächeln

COC1=CC(=C(C(=C1)Cl)C=O)O

IUPAC Name

2-chloro-6-hydroxy-4-methoxybenzaldehyde

InChIKey

XLXMDMGOYNUVQL-UHFFFAOYSA-N

INCHI

1S/C8H7ClO3/c1-12-5-2-7(9)6(4-10)8(11)3-5/h2-4,11H,1H3

Isomere SMILES

COC1=CC(=C(C(=C1)Cl)C=O)O

PubChem CID

21107085

Molekulargewicht

186.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds Anisoles Methoxybenzenes M-chlorophenols Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Chlorobenzenes Aryl chlorides Vinylogous halides Vinylogous acids Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Phenoxy compound - Anisole - Benzaldehyde - Methoxybenzene - Benzoyl - Phenol ether - 3-halophenol - 3-chlorophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Alkyl aryl ether - Chlorobenzene - Aryl-aldehyde - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Vinylogous halide - Vinylogous acid - Ether - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aldehyde - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 186.590 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.008 Da
• Monoisotopic Mass: 186.008 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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