3,5-Dichlorobenzyl alcohol - ≥98%(GC) , CAS No.60211-57-6

CAS: 60211-57-6 Cat. No.: D139056 Peso molecular: 177.03 Beilstein Registry Number: 6(3)1558 Número EC: 262-109-1

GRADE & PURITY ≥98%(GC)

Synonyms

(3,5-Dichlorophenyl)methanol # | 3,5-DICHLOROBENZENEMETHANOL | D3791 | InChI=1/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2 | Bionet2_000905 | AC-26186 | SCHEMBL92904 | HMS1366J03 | VSNNLLQKDRCKCB-UHFFFAOYSA- | A8415 | 3,5-Dichlorobenzyl alcohol, 98% | 1

Storage

Room temperature

Shipped In

Normal

Descripción general

It was used in the preparation of 3,5-dichlorophenylacetonitrile via reaction with boiling SOCl2, followed by reaction with NaCN. It was also used in the synthesis of tert-butyl 2-cyano-3-(3,5-dichlorophenyl)-propanoate via Iridium-catalysed alkylation of tert-butyl cyanoacetate.

Specifications

Sinónimos

(3, 5-Dichlorophenyl)methanol # | 3, 5-DICHLOROBENZENEMETHANOL | D3791 | InChI=1/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3, 10H, 4H2 | Bionet2_000905 | AC-26186 | SCHEMBL92904 | HMS1366J03 | VSNNLLQKDRCKCB-UHFFFAOYSA- | A8415 | 3, 5-Dichlorobenzyl alcohol, 98% | 1

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504753625
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753625
• Sonrisas canónicas: C1=C(C=C(C=C1Cl)Cl)CO
• IUPAC Name: (3,5-dichlorophenyl)methanol
• InChIKey: VSNNLLQKDRCKCB-UHFFFAOYSA-N
• INCHI: 1S/C7H6Cl2O/c8-6-1-5(4-10)2-7(9)3-6/h1-3,10H,4H2
• Isómeros SMILES: C1=C(C=C(C=C1Cl)Cl)CO
• WGK Alemania: 3
• Peso molecular: 177.03
• Beilstein: 6(3)1558
• Reaxy-Rn: 1936389
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1936389&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes
        • Level5 Chlorobenzenes
          • Level6 Dichlorobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Chlorobenzenes
• Direct Parent: Dichlorobenzenes
• Alternative Parents: Benzyl alcohols Aryl chlorides Primary alcohols Organochlorides Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 1,3-dichlorobenzene - Benzyl alcohol - Aryl halide - Aryl chloride - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Primary alcohol - Organooxygen compound - Organochloride - Organohalogen compound - Alcohol - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dichlorobenzenes. These are compounds containing a benzene with exactly two chlorine atoms attached to it.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 79 °C
• Peso molecular: 177.020 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 175.98 Da
• Monoisotopic Mass: 175.98 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.800
• 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