4-[(3-Chlorophenyl)(hydroxy)methyl]benzonitrile - ≥98% , CAS No.186000-52-2

CAS: 186000-52-2 Cat. No.: C1005410 Summenformel: C₁₄H₁₀ClNO Molekulargewicht: 243.690

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

C1=CC(=CC(=C1)Cl)C(C2=CC=C(C=C2)C#N)O

IUPAC Name

4-[(3-chlorophenyl)-hydroxymethyl]benzonitrile

InChIKey

XMKUXLMPAHGREV-UHFFFAOYSA-N

INCHI

1S/C14H10ClNO/c15-13-3-1-2-12(8-13)14(17)11-6-4-10(9-16)5-7-11/h1-8,14,17H

Molekulargewicht

243.690

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Benzonitriles Chlorobenzenes Aryl chlorides Secondary alcohols Nitriles Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - Benzonitrile - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Secondary alcohol - Carbonitrile - Nitrile - Alcohol - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 243.690 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 243.045 Da
• Monoisotopic Mass: 243.045 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 290.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1