2-Chloro-3-hydroxy-4-methoxybenzaldehyde - ≥97% , CAS No.37687-57-3

CAS: 37687-57-3 Cat. No.: W135109 Molecular Weight: 186.59 EC Number: 253-627-9 PubChem CID: 603956

GRADE & PURITY ≥97%

Synonyms

SY107411 | Benzaldehyde, 2-chloro-3-hydroxy-4-methoxy- | 8XV7BKD7BX | DTXSID60191125 | MFCD03425852 | 2-Chloroisovanillin | FT-0639396 | AS-19237 | EN300-6472626 | Z1255458118 | A823829 | 2-Chloro-3-hydroxy-4-methoxybenzaldehyde, 97% | BCP14182 | EINECS 2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

SY107411 | Benzaldehyde, 2-chloro-3-hydroxy-4-methoxy- | 8XV7BKD7BX | DTXSID60191125 | MFCD03425852 | 2-Chloroisovanillin | FT-0639396 | AS-19237 | EN300-6472626 | Z1255458118 | A823829 | 2-Chloro-3-hydroxy-4-methoxybenzaldehyde, 97% | BCP14182 | EINECS 2

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759487
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759487
• Canonical Smiles: COC1=C(C(=C(C=C1)C=O)Cl)O
• IUPAC Name: 2-chloro-3-hydroxy-4-methoxybenzaldehyde
• InChIKey: DTMJGFBJQBQOIA-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO3/c1-12-6-3-2-5(4-10)7(9)8(6)11/h2-4,11H,1H3
• Isomeric SMILES: COC1=C(C(=C(C=C1)C=O)Cl)O
• WGK Germany: 3
• PubChem CID: 603956
• Molecular Weight: 186.59

Taxonomic Classification

Taxonomy Tree

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

• 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 1-hydroxy-4-unsubstituted benzenoids Aryl chlorides Vinylogous halides 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 - 1-hydroxy-4-unsubstituted benzenoid - Aryl-aldehyde - Alkyl aryl ether - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Vinylogous halide - Ether - Organic oxygen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Melt Point(°C): 204-208°C
• Molecular Weight: 186.590 g/mol
• XLogP3: 1.400
• 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