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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Basic information

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
Molecular formula: C29H31Cl4N3O2
Average molar mass: 595.4 g/mol
Monoisotopic mass: 593.11703795

Names & identifiers

Preferred 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
English name: 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-o-tolyl]phthalide
Molecular formula: C29H31Cl4N3O2
Molecular weight: 595.39

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 8.5
Topological polar surface area: 36 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 7
Heavy atoms: 38
Formal charge: 0
Complexity: 830

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Boiling point: 738.5 · 738.5±60.0 °C(Predicted)
Density: 1.341 · 1.341±0.06 g/cm3(Predicted)
pka: 5.67 · 5.67±0.50(Predicted)
EPA Substance Registry System: 1 · 1(3H)-Isobenzofuranone, 3-[2,4-bis(dimethylamino)phenyl]-4,5,6,7-tetrachloro-3-[4-(diethylamino)-2-methylphenyl]- (52941-80-7)
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed

Chemistry & industry

Uses & manufacturing

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