CAS 128-91-6 9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro- (HCID 3090916)

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Basic information

CAS: 128-91-6
Standard SMILES: O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c(O)ccc([N+](=O)[O-])c21
InChIKey: CUIHODIOWPLCMG-UHFFFAOYSA-N
Molecular formula: C14H6N2O8
Average molar mass: 330.21 g/mol
Monoisotopic mass: 330.01241515

Names & identifiers

Preferred name: 9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro-
IUPAC: 1,5-dihydroxy-4,8-dinitroanthracene-9,10-dione
English name: 1,5-Dihydroxy-4,8-dinitroanthraquinone
Molecular formula: C14H6N2O8
Molecular weight: 330.21

Names & synonyms

Anthrarufin, 4,8-dinitro-1,5-Dinitro-4,8-dihydroxyanthraquinone9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro-4,8-Dihydroxy-1,5-dinitroanthraquinone4,8-Dinitro-1,5-dihydroxyanthraquinoneEINECS 204-918-4NSC 37584Anthraquinone, 1,5-dihydroxy-4,8-dinitro-DTXSID5059589RefChem:548587DTXCID5033913Anthraquinone, 1,5-dihydroxy-4,8-dinitro-(8CI)

Show more names

1,5-Dihydroxy-4,8-dinitro-9,10-anthracenedione1,5-DIHYDROXY-4,8-DI4,8-Dinitroanthrarufin1,5-Dihydroxy-4,8-dinitroanthrachinon

1,5-Dihydroxy-4,8-dinitroanthraquinone128-91-61,5-dihydroxy-4,8-dinitroanthracene-9,10-dione1,5-dihydroxy-4,8-dinitro-9,10-dihydroanthracene-9,10-dioneAnthrarufin,8-dinitro-4,5-dinitroanthraquinoneNSC37584Anthrarufin, 4,8-dinitro

Database identifiers

CAS: 128-91-6
PubChem CID

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 166 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 8
Rotatable bonds: 0
Heavy atoms: 24
Formal charge: 0
Complexity: 545

Physicochemical properties

Melting point: 360 · 360-362 °C
Boiling point: 669.4 · 669.4±55.0 °C(Predicted)
Density: 1.838 · 1.838±0.06 g/cm3(Predicted)
pka: 3.39 · 3.39±0.20(Predicted)
CAS DataBase Reference: 128 · 128-91-6(CAS DataBase Reference)
EPA Substance Registry System: 9 · 9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro- (128-91-6)
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
TSCA: TSCA listed

Safety & regulation

Safety data

tsca: TSCA listed
risk_code: 36/37/38
safety_code: 26-36/37/39

Chemistry & industry

Uses & manufacturing

General Manufacturing Information9,10-Anthracenedione, 1,5-dihydroxy-4,8-dinitro-: INACTIVE

Applications · 1 item

Uses1,5-Dihydroxy-4, 8-dinitroanthraquinone is an important dye precursor for CI Disperse Blue 56, hydrolysis with aqueous alkali. 1,5-Dinitro-4,8-dihydroxyanthraquinone is also prepared from dimethoxyanthraquinone. High purity of 1,5-dimethoxyanthraquinone is required for manufacturing disperse blue dyes.