5-(chloromethyl)-2-hydroxybenzaldehyde - ≥95% , CAS No.23731-06-8

CAS: 23731-06-8 Cat. No.: C346082 Molecular Weight: 170.59 EC Number: 880-176-0

GRADE & PURITY ≥95%

Synonyms

5-(Chloromethyl)salicylaldehyde | 5-(Chloromethyl)-2-hydroxybenzaldehyde; | 3-Formyl-4-hydroxy benzyl chloride | AKOS000117717 | UNII-D6XAK85SFU | BB 0237677 | Z55993011 | 5-Chloromethylsalicylaldehyde | STL191171 | 2-hydroxy-5-chloromethylbenzaldehyde |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

5-(chloromethyl)-2-hydroxybenzaldehyde is a substituted salicylaldehyde which has been used in synthesis reactions.

Application：

5-(Chloromethyl)-2-hydroxybenzaldehyde (cas# 23731-06-8) is a useful reagent for the synthesis of bis-heterocyclic derivatives and benzo-fused macrocycles containing oxazolone or imidazolone subunits

Specifications

Synonyms

5-(Chloromethyl)salicylaldehyde | 5-(Chloromethyl)-2-hydroxybenzaldehyde; | 3-Formyl-4-hydroxy benzyl chloride | AKOS000117717 | UNII-D6XAK85SFU | BB 0237677 | Z55993011 | 5-Chloromethylsalicylaldehyde | STL191171 | 2-hydroxy-5-chloromethylbenzaldehyde |

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504758506
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758506
• Canonical Smiles: C1=CC(=C(C=C1CCl)C=O)O
• IUPAC Name: 5-(chloromethyl)-2-hydroxybenzaldehyde
• InChIKey: WFACWTZLXIFJCM-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO2/c9-4-6-1-2-8(11)7(3-6)5-10/h1-3,5,11H,4H2
• Isomeric SMILES: C1=CC(=C(C=C1CCl)C=O)O
• Molecular Weight: 170.59
• Reaxy-Rn: 2082484
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2082484&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Benzyl chlorides Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - Benzyl chloride - Benzyl halide - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Alkyl halide - Organochloride - Organohalogen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• 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

• Solubility: Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
• Melt Point(°C): 81 - 83˚C
• Molecular Weight: 170.590 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 138.000
• 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