CAS 54696-05-8 1-[4-(Benzyloxy)phenyl]ethan-1-one (HCID 245226)

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Basic information

CAS: 54696-05-8
Standard SMILES: CC(=O)c1ccc(OCc2ccccc2)cc1
InChIKey: MKYMYZJJFMPDOA-UHFFFAOYSA-N
Molecular formula: C15H14O2
Average molar mass: 226.27 g/mol
Monoisotopic mass: 226.09937969

Names & identifiers

Preferred name: 1-[4-(Benzyloxy)phenyl]ethan-1-one
IUPAC: 1-(4-phenylmethoxyphenyl)ethanone
English name: 4'-Benzyloxyacetophenone
Molecular formula: C15H14O2
Molecular weight: 226.27

Names & synonyms

1-[4-(benzyloxy)phenyl]ethan-1-one1-(4-(benzyloxy)phenyl)ethan-1-oneRefChem:424393640-261-354696-05-84'-Benzyloxyacetophenone4-Benzyloxyacetophenone1-(4-(benzyloxy)phenyl)ethanoneEthanone, 1-[4-(phenylmethoxy)phenyl]-1-(4-phenylmethoxyphenyl)ethanone1-[4-(Benzyloxy)phenyl]ethanone4'-(Benzyloxy) acetophenone

Show more names

oxyacetophenone4'-Benzyloxyacetophe4'-Benzyloxyacetophnone4-benzylcoxyacetophenoneSitagliptin Impurity 1584'-Benzyloxyacetophenone>4'-Benzyloxyacetophenone,98%4'-Benzyloxyacetophenone,99%

1-(4-benzyloxyphenyl)ethanoneMFCD00017247SCHEMBL423021-[4-(benzyloxy) phenyl]ethanoneSTR06633MFCD03454174STK728880B3365

Database identifiers

CAS: 54696-05-8
PubChem CID: 245226
DTXSID: DTXSID80288622
ChEMBL: CHEMBL3278090
UNII: QZ3L8FHR6E
EC Number: 640-261-3
Nikkaji: J32.011K

Properties

Computed structural properties

XLogP: 3.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 235

Physicochemical properties

Melting point: 91 · 91-94 °C
Boiling point: 378.6 · 378.6±17.0 °C(Predicted)
Density: 1.1 · 1.100±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
form: powder to crystal
color: White to Almost white
Water Solubility: soluble
BRN: 1912124 · 1912124
CAS DataBase Reference: 54696 · 54696-05-8(CAS DataBase Reference)
NIST Chemistry Reference: 4 · 4'-(Benzyloxy) acetophenone(54696-05-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H400 (92.9%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P273, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAquatic Acute 1 (92.9%)

Safety data

hs_code: 29145090
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Benzyloxyacetophenone is used in preparation of inhibitors of various proteins such as hepatitis C virus polymerase, glucosylceramide synthase and protein tyrosine phosphatase 1B.

Preparation methods

PreparationObtained by reaction of benzyl chloride with 4-hydroxyacetophenone in the presence of KOH in acetonitrile. Then, the mixture was refluxed for 3 h.