2-(4-Chlorophenyl)malonaldehyde - ≥95% , CAS No.205676-17-1

CAS: 205676-17-1 Cat. No.: C1363094 Formula: C₉H₇ClO₂ Peso molecolare: 182.61 Numero EC: 811-353-2 PubChem CID: 3584386

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=CC=C1C(C=O)C=O)Cl
• IUPAC Name: 2-(4-chlorophenyl)propanedial
• InChIKey: BNSJYXRISGHNPY-UHFFFAOYSA-N
• INCHI: 1S/C9H7ClO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H
• Isomeri SMILES: C1=CC(=CC=C1C(C=O)C=O)Cl
• PubChem CID: 3584386
• Peso molecolare: 182.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Phenylacetaldehydes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Chlorobenzenes Aryl chlorides 1,3-dicarbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Halobenzene - Chlorobenzene - 1,3-dicarbonyl compound - Aryl halide - Aryl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenylacetaldehydes. These are compounds containing a phenylacetaldehyde moiety, which consists of a phenyl group substituted at the second position by an acetalydehyde.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 182.600 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 182.013 Da
• Monoisotopic Mass: 182.013 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 154.000
• 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