2-Chloro-4-mercaptobenzonitrile - ≥95% , CAS No.110888-20-5

CAS: 110888-20-5 Cat. No.: C992157 Formula: C₇H₄ClNS Peso molecolare: 169.630 Numero EC: 819-649-3

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=CC(=C(C=C1S)Cl)C#N

IUPAC Name

2-chloro-4-sulfanylbenzonitrile

InChIKey

YPFZXRIMRNJRBE-UHFFFAOYSA-N

INCHI

1S/C7H4ClNS/c8-7-3-6(10)2-1-5(7)4-9/h1-3,10H

Peso molecolare

169.630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Benzonitriles Chlorobenzenes Aryl chlorides Nitriles Thiols Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Arylthiol - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Cyanide - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

• Peso molecolare: 169.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 168.975 Da
• Monoisotopic Mass: 168.975 Da
• Topological Polar Surface Area: 24.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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