2-Benzyl phenol - ≥98% , CAS No.28994-41-4

CAS: 28994-41-4 Cat. No.: B134913 Fórmula: C₁₃H₁₂O Peso molecular: 184.24 Beilstein Registry Number: 6675 Número EC: 249-361-8

GRADE & PURITY ≥98%

Synonyms

EINECS 215-339-1 | B0111 | MFCD00002242 | AMY017 | D77804 | AS-11987 | 2-Benzylphenol, >=98.0% (GC) | o-Cresol, .alpha.-phenyl- | A819712 | Phenol, 2-(phenylmethyl)- | (2-Hydroxydiphenyl)methane | 2-Benzylphenol | 2-Benzyl-phenol | FT-0611321 | o-Benzylph

Storage

Room temperature

Shipped In

Normal

Descripción general

2-Benzylphenol is a starting reagent for synthesis of 2-benzylacetate. It is also useful for synthesis of 6- and 8-benzyl derivatives of 2-(dialkylamino)chromones.
A starting reagent for synthesis.

Specifications

Sinónimos

EINECS 215-339-1 | B0111 | MFCD00002242 | AMY017 | D77804 | AS-11987 | 2-Benzylphenol, >=98.0% (GC) | o-Cresol, .alpha.-phenyl- | A819712 | Phenol, 2-(phenylmethyl)- | (2-Hydroxydiphenyl)methane | 2-Benzylphenol | 2-Benzyl-phenol | FT-0611321 | o-Benzylph

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488182865

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182865

Sonrisas canónicas

C1=CC=C(C=C1)CC2=CC=CC=C2O

IUPAC Name

2-benzylphenol

InChIKey

CDMGNVWZXRKJNS-UHFFFAOYSA-N

INCHI

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

Isómeros SMILES

C1=CC=C(C=C1)CC2=CC=CC=C2O

WGK Alemania

3

Peso molecular

184.24

Beilstein

6675

Reaxy-Rn

2045725

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2045725&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Mus musculus (284745 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Punto de inflamación (°F): 230°F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 312 °C
• Punto de fusión (°C): 54 °C
• Peso molecular: 184.230 g/mol
• XLogP3: 3.600
• 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