3-Chloro-5-methoxybenzonitrile - ≥97% , CAS No.473923-96-5

CAS: 473923-96-5 Cat. No.: C730335 Formula: C₈H₆NOCl Peso molecolare: 167.59 PubChem CID: 21949921

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Desiccated

Spedito in

Wet ice

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Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

COC1=CC(=CC(=C1)C#N)Cl

IUPAC Name

3-chloro-5-methoxybenzonitrile

InChIKey

BCJBKZKDIVECQW-UHFFFAOYSA-N

INCHI

1S/C8H6ClNO/c1-11-8-3-6(5-10)2-7(9)4-8/h2-4H,1H3

Isomeri SMILES

COC1=CC(=CC(=C1)C#N)Cl

PubChem CID

21949921

Peso molecolare

167.59

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Chlorobenzenes Alkyl aryl ethers Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Sensibilità: Moisture sensitive
• Peso molecolare: 167.590 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.014 Da
• Monoisotopic Mass: 167.014 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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