3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachlor-3-[4-(diethylamino)-o-tolyl]phthalid

1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-

HCID 103705CAS 52941-80-7

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Grundinformationen

Standard-SMILES: CCN(CC)c1ccc(C2(c3ccc(N(C)C)cc3N(C)C)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)c(C)c1
InChIKey: LZWSYWIGDLCLBE-UHFFFAOYSA-N
Summenformel: C29H31Cl4N3O2
Durchschnittliche Molmasse: 595,4 g/mol
Monoisotopische Masse: 593,11703795

Namen und Bezeichner

Bevorzugter Name: 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-
IUPAC: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
Lokaler Name: 3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachlor-3-[4-(diethylamino)-o-tolyl]phthalid
Englischer Name: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide
Summenformel: C29H31Cl4N3O2
Molmasse: 595.39

Namen und Synonyme

52941-80-7EINECS 258-267-61(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-DTXSID608860241(3H)-Isobenzofuranone, 3-(2,4-bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-2-methylphenyl)-3-(2,4-Bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-2-methylphenyl)-1(3H)-isobenzofuranone3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-1(3H)-isobenzofuranoneRefChem:408838DTXCID2010253743-(2,4-Bis(dimethylamino)phenyl)-4,5,6,7-tetrachloro-3-(4-(diethylamino)-o-tolyl)phthalideSCHEMBL11432010NS00058098

Weitere Namen anzeigen

3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]isobenzofuran-1(3H)-one

3-(2,4-bis(dimethylamino)phenyl)-3-(2-methyl-4-(diethylamino)phenyl)-4,5,6,7-tetrachlorophthalide3-[2,4-Bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1(3H)-one

Datenbank-Bezeichner

CAS: 52941-80-7
PubChem CID: 103705
DTXSID: DTXSID60886024
EC Number: 258-267-6
Nikkaji: J295.841D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 8,5
Polarare Oberfläche (TPSA): 36 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 7
Schwere Atome: 38
Formalladung: 0
Komplexität: 830

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Siedepunkt: 738.5 · 738.5±60.0 °C(Predicted)
Dichte: 1.341 · 1.341±0.06 g/cm3(Predicted)
pka: 5.67 · 5.67±0.50(Predicted)
EPA chemische Informationen: 1 · 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- (52941-80-7)

Sicherheit und Regulatorisches

Sicherheitsdaten

tsca: TSCA listed

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]-: INACTIVE