3-Chloro-5-nitrobenzaldehyde - ≥98% , CAS No.22233-54-1

CAS: 22233-54-1 Cat. No.: C182924 Formula: C₇H₄ClNO₃ Molecular Weight: 185.56 EC Number: 968-569-6

GRADE & PURITY ≥98%

Synonyms

FT-0600620 | CL8318 | 3-nitro-5-chlorobenzaldehyde | DTXSID40482321 | BBL101185 | AB43996 | STL554981 | KXGORBDLPVCCOJ-UHFFFAOYSA-N | Benzaldehyde,3-chloro-5-nitro- | AKOS005257243 | SY110857 | A816032 | 3-Chloro-5-nitrobenzaldehyde | 3-Chloro-5-nitro-ben

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

FT-0600620 | CL8318 | 3-nitro-5-chlorobenzaldehyde | DTXSID40482321 | BBL101185 | AB43996 | STL554981 | KXGORBDLPVCCOJ-UHFFFAOYSA-N | Benzaldehyde,3-chloro-5-nitro- | AKOS005257243 | SY110857 | A816032 | 3-Chloro-5-nitrobenzaldehyde | 3-Chloro-5-nitro-ben

Specifications & Purity

≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1[N+](=O)[O-])Cl)C=O
• IUPAC Name: 3-chloro-5-nitrobenzaldehyde
• InChIKey: KXGORBDLPVCCOJ-UHFFFAOYSA-N
• INCHI: 1S/C7H4ClNO3/c8-6-1-5(4-10)2-7(3-6)9(11)12/h1-4H
• Isomeric SMILES: C1=C(C=C(C=C1[N+](=O)[O-])Cl)C=O
• Molecular Weight: 185.56
• Reaxy-Rn: 3049288
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3049288&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzaldehydes
• Alternative Parents: Nitroaromatic compounds Benzoyl derivatives Benzaldehydes Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzaldehyde - Nitroaromatic compound - Benzaldehyde - Benzoyl - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Aldehyde - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organooxygen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrobenzaldehydes. These are nitrobenzenes that carry an aldehyde group at any position of the 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: 185.560 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 184.988 Da
• Monoisotopic Mass: 184.988 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 192.000
• 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