1,8-Dinitro-9,10-anthraquinone

HCID 67210CAS 129-39-5

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-]
InChIKey: MBIJFIUDKPXMAV-UHFFFAOYSA-N
Molecular formula: C14H6N2O6
Average molar mass: 298.21 g/mol
Monoisotopic mass: 298.02258591

Names & identifiers

Preferred name: 1,8-Dinitro-9,10-anthraquinone
IUPAC: 1,8-dinitroanthracene-9,10-dione
English name: 1,8-Dinitroanthraquinone
Molecular formula: C14H6N2O6
Molecular weight: 298.21

Names & synonyms

1,8-Dinitroanthraquinone129-39-59,10-Anthracenedione, 1,8-dinitro-1,8-dinitro-9,10-anthraquinoneWaxoline Violet BAAlizarine Violet R BaseC.I. Solvent Violet 14Anthraquinone, 1,8-dinitro-EINECS 204-943-0NSC 37108NSC-37108P0846316GX

Show more names

1,8-Dinitroanthraquinone 97%1,8-dinitro-10-anthracenedione10-Anthracenedione,1,8-dinitro-91,8-Dinitro-9,10-anthracenedione1,8-DINITRO ANTHRAQUINONE 97% MIN

DTXSID9059599RefChem:417907DTXCID9033923Anthraquinone, 1,8-dinitro-(8CI)204-943-01,8-Dinitroanthracene-9,10-dioneMFCD00604817UNII-P0846316GX

Database identifiers

CAS: 129-39-5
PubChem CID: 67210
DTXSID: DTXSID9059599
UNII: P0846316GX
EC Number: 204-943-0
Nikkaji: J134.828K

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 126 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 0
Heavy atoms: 22
Formal charge: 0
Complexity: 492

Physicochemical properties

Melting point: 318 · 318-322 °C (lit.)
Boiling point: 563.4 · 563.4±50.0 °C(Predicted)
Density: 1.631 · 1.631±0.06 g/cm3(Predicted)
storage temp.: -20 °C, · -20°C, Inert atmosphere
solubility: DMSO (Slightly, Heated, Sonicated), Methanol (Slightly)
form: Solid
color: Yellow
InChI: InChI=1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)12-8(13)4-2-6-10(12)16(21)22/h1-6H
InChIKey: MBIJFIUDKPXMAV-UHFFFAOYSA-N
SMILES: C1([N+]([O-])=O)=C2C(C(=O)C3=C(C2=O)C([N+]([O-])=O)=CC=C3)=CC=C1
FDA UNII: 846316 GX · P0846316GX
EPA Substance Registry System: 9 · 9,10-Anthracenedione, 1,8-dinitro- (129-39-5)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 271 · P271-P261-P280
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 2914790090 · 2914790090
Storage Class: 4.1 A · 4.1A - Other explosive hazardous materials