GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C=O)Cl)OCC(CO)O
• IUPAC Name: 3-chloro-4-[(2R)-2,3-dihydroxypropoxy]benzaldehyde
• InChIKey: LGBCRCZEDRZSDA-MRVPVSSYSA-N
• INCHI: 1S/C10H11ClO4/c11-9-3-7(4-12)1-2-10(9)15-6-8(14)5-13/h1-4,8,13-14H,5-6H2/t8-/m1/s1
• Isomeric SMILES: C1=CC(=C(C=C1C=O)Cl)OC[C@@H](CO)O
• PubChem CID: 73438276

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Chlorobenzenes Alkyl aryl ethers Aryl chlorides Secondary alcohols 1,2-diols Primary alcohols Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Benzaldehyde - Benzoyl - Phenol ether - Alkyl aryl ether - Aryl-aldehyde - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Secondary alcohol - 1,2-diol - Ether - Primary alcohol - Hydrocarbon derivative - Aldehyde - Organic oxide - Alcohol - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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

• Molecular Weight: 230.640 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 230.035 Da
• Monoisotopic Mass: 230.035 Da
• Topological Polar Surface Area: 66.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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