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3-Chloro-4-hydroxy-5-methoxybenzaldehyde - 96%, high purity , CAS No.19463-48-0
Basic Description
Synonyms
3-CHLORO-4-HYDROXY-5-METHOXYBENZALDEHYDE | 19463-48-0 | 5-Chlorovanillin | Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy- | Vanillin, 5-chloro- | 3-Chloro-4-hydroxy-5-methoxy-benzaldehyde | MFCD00016982 | 6L2HJ5NXQ8 | NSC-45929 | 3-chloro-4-hydroxy-5-methoxy benzaldehyde | 5-ch
Specifications & Purity
≥96%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Phenols
Subclass
Methoxyphenols
Intermediate Tree Nodes
Not available
Direct Parent
Methoxyphenols
Alternative Parents
Hydroxybenzaldehydes Phenoxy compounds O-chlorophenols Methoxybenzenes Benzoyl derivatives Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Methoxyphenol - Hydroxybenzaldehyde - Anisole - Benzaldehyde - Benzoyl - 2-halophenol - Phenoxy compound - 2-chlorophenol - Phenol ether - Methoxybenzene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl-aldehyde - Aryl halide - Aryl chloride - Monocyclic benzene moiety - Ether - Organohalogen compound - Aldehyde - Organochloride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
Description
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.
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
3-chloro-4-hydroxy-5-methoxybenzaldehyde
INCHI
InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
InChIKey
ONIVKFDMLVBDRK-UHFFFAOYSA-N
Smiles
COC1=C(C(=CC(=C1)C=O)Cl)O
Isomeric SMILES
COC1=C(C(=CC(=C1)C=O)Cl)O
WGK Germany
3
Molecular Weight
186.59
Reaxy-Rn
2049760
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049760&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Melt Point(°C)
162-169°C
Molecular Weight
186.590 g/mol
XLogP3
1.600
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
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I2008189