3-Benzylphenol - ≥95% , CAS No.22272-48-6

CAS: 22272-48-6 Cat. No.: B192138 Formule: C₁₃H₁₂O Poids moléculaire: 184.23

GRADE & PURITY ≥95%

Synonyms

AKOS006273484 | DS-10977 | FT-0648006 | JKFDELMIGLPLAX-UHFFFAOYSA-N | J-511767 | DTXSID80176818 | p-oxy-diphenylmethane | MFCD00036116 | 3-Benzylphenol | 3-Benzyl-phenol | A878630 | SCHEMBL1531575 | (m-Hydroxyphenyl)phenylmetane

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

AKOS006273484 | DS-10977 | FT-0648006 | JKFDELMIGLPLAX-UHFFFAOYSA-N | J-511767 | DTXSID80176818 | p-oxy-diphenylmethane | MFCD00036116 | 3-Benzylphenol | 3-Benzyl-phenol | A878630 | SCHEMBL1531575 | (m-Hydroxyphenyl)phenylmetane

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥95%

Noms et identifiants

Sourires canoniques

C1=CC=C(C=C1)CC2=CC(=CC=C2)O

IUPAC Name

3-benzylphenol

InChIKey

JKFDELMIGLPLAX-UHFFFAOYSA-N

INCHI

1S/C13H12O/c14-13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10,14H,9H2

Isomères SMILES

C1=CC=C(C=C1)CC2=CC(=CC=C2)O

Poids moléculaire

184.23

Reaxy-Rn

2555595

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2555595&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylmethane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: 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

Mécanismes d'action

Propriétés chimiques et physiques

• Poids moléculaire: 184.230 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 184.089 Da
• Monoisotopic Mass: 184.089 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 161.000
• 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