2-Chloro-6-formylbenzonitrile - ≥98% , CAS No.77532-86-6

CAS: 77532-86-6 Cat. No.: C590161 Molecular Weight: 165.58

GRADE & PURITY ≥98%

Synonyms

3-Chloro-2-cyanobenzaldehyde;2-Cyano-3-chlorobenzaldehyde | BB 0262254 | AMY21513 | A9813 | DIETHYL-3-CHLORO-2-OXOPROPYLPHOSPHONATE | C8H4ClNO | W17053 | FT-0682373 | 3-Chloro-2-cyanobenzaldehyde | DTXSID10604775 | 2-Cyano-3-chlorobenzaldehyde | SY014644

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-Chloro-2-cyanobenzaldehyde;2-Cyano-3-chlorobenzaldehyde | BB 0262254 | AMY21513 | A9813 | DIETHYL-3-CHLORO-2-OXOPROPYLPHOSPHONATE | C8H4ClNO | W17053 | FT-0682373 | 3-Chloro-2-cyanobenzaldehyde | DTXSID10604775 | 2-Cyano-3-chlorobenzaldehyde | SY014644

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=CC(=C(C(=C1)Cl)C#N)C=O
• IUPAC Name: 2-chloro-6-formylbenzonitrile
• InChIKey: YJNHLGKBKBWMNT-UHFFFAOYSA-N
• INCHI: 1S/C8H4ClNO/c9-8-3-1-2-6(5-11)7(8)4-10/h1-3,5H
• Isomeric SMILES: C1=CC(=C(C(=C1)Cl)C#N)C=O
• Molecular Weight: 165.58
• Reaxy-Rn: 15141937
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15141937&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Chlorobenzenes Aryl chlorides Nitriles Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzonitrile - Benzoyl - Chlorobenzene - Halobenzene - Aryl-aldehyde - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aldehyde - Cyanide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 165.570 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 164.998 Da
• Monoisotopic Mass: 164.998 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• 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