Bibenzyl - ≥99% , CAS No.103-29-7

CAS: 103-29-7 Cat. No.: B102513 Formula: C₆H₅CH₂CH₂C₆H₅ Molecular Weight: 182.26 Beilstein Registry Number: 508068 EC Number: 203-096-4

GRADE & PURITY ≥99%

Synonyms

2-phenylethylbenzene | UNII-007C07V77Z | AB-131/40879352 | Ethane,2-diphenyl- | AKOS002312382 | W-108853 | (2-Phenylethyl)benzene # | LMPK13090043 | 1,2-Diphenylethane;Dibenzil | NSC30686 | NSC-30686 | 1,1'-ethane-1,2-diyldibenzene | MFCD00004796 | NCGC00

Storage

Room temperature

Shipped In

Normal

Overview

Bibenzyl is used in the preparation of flame-retardant, high-density rigid polyurethane foams. Additionally, it can also be used to synthesize acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors.

Specifications

Synonyms

2-phenylethylbenzene | UNII-007C07V77Z | AB-131/40879352 | Ethane,2-diphenyl- | AKOS002312382 | W-108853 | (2-Phenylethyl)benzene # | LMPK13090043 | 1,2-Diphenylethane;Dibenzil | NSC30686 | NSC-30686 | 1,1'-ethane-1,2-diyldibenzene | MFCD00004796 | NCGC00

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488180512

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180512

Canonical Smiles

C1=CC=C(C=C1)CCC2=CC=CC=C2

IUPAC Name

2-phenylethylbenzene

InChIKey

QWUWMCYKGHVNAV-UHFFFAOYSA-N

INCHI

1S/C14H14/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Isomeric SMILES

C1=CC=C(C=C1)CCC2=CC=CC=C2

WGK Germany

2

RTECS

DT4375000

Molecular Weight

182.26

Beilstein

508068

Reaxy-Rn

508068

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=508068&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Benzene and substituted derivatives Aromatic hydrocarbons Unsaturated hydrocarbons
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Benzenoid - Monocyclic benzene moiety - Aromatic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Diphenyl ethers, biphenyls, dibenzyls and stilbenes

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(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

• Solubility: Soluble in ether, chloroform
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 284°C
• Melt Point(°C): 50-53°C
• Molecular Weight: 182.260 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 182.11 Da
• Monoisotopic Mass: 182.11 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 120.000
• 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