2-Chloro-3-(hydroxymethylene)cyclohex-1-enecarbaldehyde - ≥95% , CAS No.61010-04-6

CAS: 61010-04-6 Cat. No.: C589643 Molecular Weight: 172.61 EC Number: 700-766-2

GRADE & PURITY ≥95%

Synonyms

2-chloro-3-hydroxymethylene-cyclohex-1-enecarbaldehyde | 1-Cyclohexene-1-carboxaldehyde, 2-chloro-3-(hydroxymethylene)- | EC 700-766-2 | SCHEMBL304654 | 2-Chloro-3-(hydroxymethylene)-1-formyl-cyclohex-1-ene | 2-Chloro-3-(hydroxymethylene)-1-formylcyclohex

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

2-chloro-3-hydroxymethylene-cyclohex-1-enecarbaldehyde | 1-Cyclohexene-1-carboxaldehyde, 2-chloro-3-(hydroxymethylene)- | EC 700-766-2 | SCHEMBL304654 | 2-Chloro-3-(hydroxymethylene)-1-formyl-cyclohex-1-ene | 2-Chloro-3-(hydroxymethylene)-1-formylcyclohex

Specifications & Purity

≥95%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504772107
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772107
• Canonical Smiles: C1CC(=CO)C(=C(C1)C=O)Cl
• IUPAC Name: 2-chloro-3-(hydroxymethylidene)cyclohexene-1-carbaldehyde
• InChIKey: JWUQFQYYMGMPKE-UHFFFAOYSA-N
• INCHI: 1S/C8H9ClO2/c9-8-6(4-10)2-1-3-7(8)5-11/h4-5,10H,1-3H2
• Isomeric SMILES: C1CC(=CO)C(=C(C1)C=O)Cl
• Molecular Weight: 172.61
• Reaxy-Rn: 2253804
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2253804&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Vinyl halides
      • Subclass Vinylogous halides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Vinyl halides
• Subclass: Vinylogous halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Vinylogous halides
• Alternative Parents: Vinyl chlorides Enols Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Vinylogous halide - Chloroalkene - Haloalkene - Vinyl chloride - Enol - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as vinylogous halides. These are organic compounds containing a halogen atom, which is indirectly attached to a carbonyl via an intervening vinyl (>C=C<) 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

• Sensitivity: air sensitive
• Molecular Weight: 172.610 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 172.029 Da
• Monoisotopic Mass: 172.029 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 228.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 1
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Ruiqi Sun, Yuxin Wang, Wenhui Shi, Hongfu Zhang, Jianhua Liu, Weina He.  (2024)  Acidity-Triggered “Sticky Spotlight”: CCK2R-Targeted TME-Sensitive NIR Fluorescent Probes for Tumor Imaging In Vivo.  BIOCONJUGATE CHEMISTRY,      [PMID:38514970] [10.1021/acs.bioconjchem.4c00040]