Dihydro-3,3-diphenyl-2(3H)-furanone

HCID 70393CAS 956-89-8

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1OCCC1(c1ccccc1)c1ccccc1
InChIKey: IRQJWIUKHLVISG-UHFFFAOYSA-N
Molecular formula: C16H14O2
Average molar mass: 238.28 g/mol
Monoisotopic mass: 238.09937969

Names & identifiers

Preferred name: Dihydro-3,3-diphenyl-2(3H)-furanone
IUPAC: 3,3-diphenyloxolan-2-one
English name: alpha,alpha-Diphenyl-gamma-butyrolactone
Molecular formula: C16H14O2
Molecular weight: 238.28

Names & synonyms

3,3-Diphenyldihydrofuran-2(3H)-one956-89-8DIHYDRO-3,3-DIPHENYL-2(3H)-FURANONEDTXSID0024189578A3PV5G74RefChem:1083586DTXCID30164386213-480-3alpha,alpha-Diphenyl-gamma-butyrolactone3,3-diphenyloxolan-2-oneMFCD00005393EINECS 213-480-3

Show more names

2(3H)-Furanoneà,à-diphenyl-LABOTEST-BB LT00159618Loperamide Impurity 11,-Diphenyl-butyrolactone2,2-Diphenylbutyrolactoneα,α-diphenyl-γ-butylesterα,α-Diphenyl-γ-butyrolactone2,2-Diphenyl-r-butyrolactone3,3-Diphenyl-dihydro-furan-2-one

1,1-Diphenyl-3-butyrolactoneMLS001359823AKOS016009712NCGC00247300-01SMR0012243882(3H)-Furanone, dihydro-3,3-diphenyl-3,3-diphenyl-3,4,5-trihydrofuran-2-one|A,|A-Diphenyl-|A-butyrolactone

Database identifiers

CAS: 956-89-8
PubChem CID: 70393
DTXSID: DTXSID00241895
ChEMBL: CHEMBL1892419
UNII: 78A3PV5G74
EC Number: 213-480-3
Nikkaji: J298.564K

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 18
Formal charge: 0
Complexity: 280

Physicochemical properties

Melting point: 77 · 77-79 °C(lit.)
Boiling point: 411.2 · 411.2±45.0 °C(Predicted)
Density: 1.173 · 1.173±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
BRN: 197879 · 197879
Dielectric constant: 2.5 · 2.5(23℃)
Major Application: pharmaceutical small molecule
InChI: 1S/C16H14O2/c17-15-16(11-12-18-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey: IRQJWIUKHLVISG-UHFFFAOYSA-N
SMILES: O=C1OCCC1(c2ccccc2)c3ccccc3
CAS DataBase Reference: 956 · 956-89-8(CAS DataBase Reference)
FDA UNII: 666 POB3G4 · F666POB3G4
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29322985 · 29322985
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

Safety data

wgk: 3
hs_code: 29322985
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

UsesThese Reference Materials are suitable for use in several analytical applications including, but not limited to, method development for qualitative and quantitative analyses, daily calibration, and routine quality control testing.