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

CAS: 28994-41-4 Cat. No.: B134913 Molecular Weight: 184.24 Beilstein Registry Number: 6675 EC Number: 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

Overview

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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182865
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182865
• Canonical Smiles: 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
• Isomeric SMILES: C1=CC=C(C=C1)CC2=CC=CC=C2O
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Diphenylmethanes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 230°F
• Flash Point(°C): >110 °C
• Boil Point(°C): 312 °C
• Melt Point(°C): 54 °C
• Molecular Weight: 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