2,3-Dichlorobenzaldehyde - ≥98% , CAS No.6334-18-5

CAS: 6334-18-5 Cat. No.: D109457 Molecular Weight: 175.01 Beilstein Registry Number: 508198 EC Number: 228-711-3

GRADE & PURITY ≥98%

Synonyms

Benzaldehyde, dichloro- | UNII-H6GN7Q4PCS | MFCD00010127 | AM62280 | Benzaldehyde,3-dichloro- | EINECS 250-492-8 | DICHLOROBENZALDEHYDE | LLMLNAVBOAMOEE-UHFFFAOYSA- | EN300-19650 | STK317882 | EINECS 228-711-3 | NSC 28450 | D1666 | A834336 | 2,3-Dichlorob

Storage

Argon charged,Desiccated,Room temperature

Shipped In

Normal

Overview

2,3-Dichlorobenzaldehyde is suitable for use in the preparation of: 4-(2,3-dichlorobenzylideneamino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one, Schiff base ethyl 4-(2,3-dichlorophenyl)-1,6-dimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate via Biginelli condensation benzyl 4-(2,3-dichlorophenyl)-1,3,6-trimethyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate

Specifications

Synonyms

Benzaldehyde, dichloro- | UNII-H6GN7Q4PCS | MFCD00010127 | AM62280 | Benzaldehyde, 3-dichloro- | EINECS 250-492-8 | DICHLOROBENZALDEHYDE | LLMLNAVBOAMOEE-UHFFFAOYSA- | EN300-19650 | STK317882 | EINECS 228-711-3 | NSC 28450 | D1666 | A834336 | 2, 3-Dichlorob

Specifications & Purity

≥98%

Storage

Argon charged, Desiccated, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C(=C1)Cl)Cl)C=O
• IUPAC Name: 2,3-dichlorobenzaldehyde
• InChIKey: LLMLNAVBOAMOEE-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-4H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)Cl)C=O
• WGK Germany: 2
• Molecular Weight: 175.01
• Beilstein: 508198
• Reaxy-Rn: 508198
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508198&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzoyl derivatives Benzaldehydes Aryl chlorides Vinylogous halides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,2-dichlorobenzene - Benzoyl - Benzaldehyde - Aryl-aldehyde - Aryl halide - Aryl chloride - Vinylogous halide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aldehyde - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility in water: Practically insoluble; Soluble in Methanol
• Sensitivity: air sensitive
• Boil Point(°C): 105°C/1mmHg
• Melt Point(°C): 60-64°C
• Molecular Weight: 175.010 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 173.964 Da
• Monoisotopic Mass: 173.964 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 127.000
• 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