Benzamide, N-(4-bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)-

HCID 66478

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Basic information

CAS: 81-44-7
Standard SMILES: O=C(Nc1ccc(Br)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
InChIKey: JKRCBOYQTINLRS-UHFFFAOYSA-N
Molecular formula: C21H12BrNO3
Average molar mass: 406.2 g/mol
Monoisotopic mass: 405.00005534

Names & identifiers

Preferred name: Benzamide, N-(4-bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)-
IUPAC: N-(4-bromo-9,10-dioxoanthracen-1-yl)benzamide
English name: 1-Benzoylamino-4-bromoanthraquinone
Molecular formula: C21H12BrNO3
Molecular weight: 406.23

Names & synonyms

81-44-7Benzamide, N-(4-bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)-EINECS 201-349-3DTXSID6058845RefChem:561560DTXCID90481921-Benzoylamino-4-bromoanthraquinone8BZ2TNC3FUSCHEMBL19846151-benzamido-4-bromoanthraquinoneN-(4-Bromo-9,10-dihydro-9,10-dioxo-1-anthryl)benzamide4-bromo-1-benzoylaminoanthraquinone

Show more names

N-(4-bromo-9,10-diketo-1-anthryl)benzamideN-(4-bromo-9,10-dioxoanthracen-1-yl)benzamideN-(4-bromo-9,10-dioxo-anthracen-1-yl)benzamide

N-(4-BROMO-9,10-DIOXO-9,10-DIHYDROANTHRACEN-1-YL)BENZAMIDEAKOS015961517AC-13909NS00038123N-(4-Bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)benzamide

Database identifiers

CAS: 81-44-7
PubChem CID: 66478
DTXSID: DTXSID6058845
UNII: 8BZ2TNC3FU
EC Number: 201-349-3
Nikkaji: J29.739I

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 63.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 26
Formal charge: 0
Complexity: 586

Physicochemical properties

Melting point: 230 · 230-231 °C
Boiling point: 518.4 · 518.4±50.0 °C(Predicted)
Density: 1.598 · 1.598±0.06 g/cm3(Predicted)
pka: 11 · 11+-.0.20(Predicted)
EPA Substance Registry System: Benzamide, N-(4-bromo-9,10-dihydro-9,10-dioxo-1-anthracenyl)- (81-44-7)
TSCA: TSCA listed