Benzyl 2-Hydroxyphenyl Ketone - ≥97% , CAS No.2491-31-8

CAS: 2491-31-8 Cat. No.: B152116 Molecular Weight: 212.25 EC Number: 811-798-2

GRADE & PURITY ≥97%

Synonyms

BENZYL 2-HYDROXYPHENYL KETONE | Ethanone, 1-(2-hydroxyphenyl)-2-phenyl- | SY050988 | DTXSID70179616 | SCHEMBL8376 | MFCD00218589 | 2'-Hydroxy-2-phenylacetophenone, AldrichCPR | 1-(2-Hydroxyphenyl)-2-phenylethan-1-one | Acetophenone, 2'-hydroxy-2-phenyl-,

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

BENZYL 2-HYDROXYPHENYL KETONE | Ethanone, 1-(2-hydroxyphenyl)-2-phenyl- | SY050988 | DTXSID70179616 | SCHEMBL8376 | MFCD00218589 | 2'-Hydroxy-2-phenylacetophenone, AldrichCPR | 1-(2-Hydroxyphenyl)-2-phenylethan-1-one | Acetophenone, 2'-hydroxy-2-phenyl-,

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488187957
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187957
• Canonical Smiles: C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2O
• IUPAC Name: 1-(2-hydroxyphenyl)-2-phenylethanone
• InChIKey: VGHVJQXWDXRTRJ-UHFFFAOYSA-N
• INCHI: 1S/C14H12O2/c15-13-9-5-4-8-12(13)14(16)10-11-6-2-1-3-7-11/h1-9,15H,10H2
• Isomeric SMILES: C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2O
• Molecular Weight: 212.25
• Reaxy-Rn: 1957193
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1957193&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: Alkyl-phenylketones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Stilbene - Alkyl-phenylketone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organic oxide - 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: 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

Chemical and Physical Properties

• Sensitivity: Air Sensitive
• Boil Point(°C): 165°C/23mmHg(lit.)
• Melt Point(°C): 57 °C
• Molecular Weight: 212.240 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 212.084 Da
• Monoisotopic Mass: 212.084 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 231.000
• 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