6-Methyl-4-phenyl-3,4-dihydrochromen-2-one

HCID 3791643

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Grundinformationen

CAS: 40546-94-9
Standard-SMILES: Cc1ccc2c(c1)C(c1ccccc1)CC(=O)O2
InChIKey: SUHIZPDCJOQZLN-UHFFFAOYSA-N
Summenformel: C16H14O2
Durchschnittliche Molmasse: 238,28 g/mol
Monoisotopische Masse: 238,09937969

Namen und Bezeichner

Bevorzugter Name: 6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
IUPAC: 6-methyl-4-phenyl-3,4-dihydrochromen-2-one
Englischer Name: 6-Methyl-4-phenylchroman-2-one
Summenformel: C16H14O2
Molmasse: 238.28

Namen und Synonyme

6-methyl-4-phenyl-3,4-dihydrochromen-2-one3,4-Dihydro-6-methyl-4-phenyl-2H-1-benzopyran-2-oneRefChem:543919609-846-06-methyl-4-phenylchroman-2-one40546-94-96-Methyl-4-phenyl-2-chromanone6-Methyl-4-phenyl-chroman-2-onerac-6-Methyl-4-phenylchroman-2-oneMFCD036950193,4-Dihydro-6-methyl-4-phenylcoumarin2H-1-Benzopyran-2-one, 3,4-dihydro-6-methyl-4-phenyl-

Weitere Namen anzeigen

LACTONE IMPURITYTolterodine impurity Z09forTolterodine-L-tartrateTolterodine interMediates6-METHYL-4-PHENYL-CHROMAN-ONE6-Methy1-4-phenyl-chroMan-2-one6-Methyl-4-phenyl-2-chromanone>

6-Methyl-4-phenyl-3,4-dihydrocoumarinTolterodine Impurity 1851737-00-9SCHEMBL8206636-methyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-oneSY036927Tolterodine Lactone ImpurityM2093

Datenbank-Bezeichner

CAS: 40546-94-9
PubChem CID: 3791643
DTXSID: DTXSID00960958
ChEMBL: CHEMBL1577712
UNII: HZV4M5D4AX
EC Number: 609-846-0
Nikkaji: J1.173.253D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,5
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 306

Physikochemische Eigenschaften

Schmelzpunkt: 68 · 68-70°C
Siedepunkt: 230 °C/16mmHg · 230°C/16mmHg(lit.)
Dichte: 1.166 · 1.166±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
Farbe: White to Off-White
Major Application: pharmaceutical
InChI: 1S/C16H14O2/c1-11-7-8-15-14(9-11)13(10-16(17)18-15)12-5-3-2-4-6-12/h2-9,13H,10H2,1H3
InChIKey: SUHIZPDCJOQZLN-UHFFFAOYSA-N
SMILES: CC1=CC=C(O2)C(C(C3=CC=CC=C3)CC2=O)=C1
CAS Datenbank: 40546 · 40546-94-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.