4-Chlorophenylglyoxal hydrate - ≥97% , CAS No.4996-21-8

CAS: 4996-21-8 Cat. No.: C193588 Formula: C₈H₇ClO₃ Molecular Weight: 186.59

GRADE & PURITY ≥97%

Synonyms

FT-0647143 | MFCD08272327 | 2-(4-chlorophenyl)-2-oxoacetaldehyde;hydrate | SCHEMBL10353718 | 2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate | 2-(4-chlorophenyl)-2-oxoacetaldehydehydrate | AMY31336 | 4-chlorophenylglyoxal hydrate | SY122335 | A898761 | FT-06

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

FT-0647143 | MFCD08272327 | 2-(4-chlorophenyl)-2-oxoacetaldehyde;hydrate | SCHEMBL10353718 | 2-(4-chlorophenyl)-2-oxoacetaldehyde hydrate | 2-(4-chlorophenyl)-2-oxoacetaldehydehydrate | AMY31336 | 4-chlorophenylglyoxal hydrate | SY122335 | A898761 | FT-06

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

Canonical Smiles

C1=CC(=CC=C1C(=O)C=O)Cl.O

IUPAC Name

2-(4-chlorophenyl)-2-oxoacetaldehyde;hydrate

InChIKey

JTOCXCVDVKZPEB-UHFFFAOYSA-N

INCHI

1S/C8H5ClO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2

Isomeric SMILES

C1=CC(=CC=C1C(=O)C=O)Cl.O

Alternate CAS

859932-64-2；4998-15-6

Molecular Weight

186.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylacetaldehydes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylacetaldehydes
• Alternative Parents: Benzoyl derivatives Aryl ketones Chlorobenzenes Aryl chlorides Alpha ketoaldehydes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylacetaldehyde - Benzoyl - Aryl ketone - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Alpha-ketoaldehyde - Ketone - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Aldehyde - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Molecular Weight: 186.590 g/mol
• 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: 35.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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: 2

XLogP3

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 4996-21-8, the molecular formula is C8H7ClO3, and the molecular weight is 186.59 g/mol. InChIKey JTOCXCVDVKZPEB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.