9,10-Anthracenedione, 1,5-dinitro-

HCID 6705CAS 82-35-9

Substructure search Find similar structures

Basic information

Standard SMILES: O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc([N+](=O)[O-])c21
InChIKey: XVMVHWDCRFNPQR-UHFFFAOYSA-N
Molecular formula: C14H6N2O6
Average molar mass: 298.21 g/mol
Monoisotopic mass: 298.02258591

Names & identifiers

Preferred name: 9,10-Anthracenedione, 1,5-dinitro-
IUPAC: 1,5-dinitroanthracene-9,10-dione
English name: 1 5-Dinitroanthraquinone 97
Molecular formula: C14H6N2O6
Molecular weight: 298.21

Names & synonyms

1,5-Dinitroanthraquinone1,5-Dinitroanthrachinon9,10-Anthracenedione, 1,5-dinitro-1,5-Dinitroanthrachinon [Czech]EINECS 201-414-6NSC 37583BRN 2008432ANTHRAQUINONE, 1,5-DINITRO-DTXSID40588694-07-00-02562 (Beilstein Handbook Reference)RefChem:548591DTXCID2048246

Show more names

1,5-dinitroguanidine1,5-DINITROANTHRAOUINONE1,5-dinitro-anthraquinon1 5-Dinitroanthraquinone 971,5-dinitro-9,10-anthraquinone1,5-dinitro-10-anthracenedione1,5-Dinitro-9,10-anthracenedione

201-414-682-35-91,5-dinitroanthracene-9,10-dioneMFCD00185867NSC375839, 1,5-dinitro-Anthraquinone,5-dinitro-1,5-dinitro-anthraquinone

Database identifiers

CAS: 82-35-9
PubChem CID: 6705
DTXSID: DTXSID4058869
EC Number: 201-414-6
Nikkaji: J55.391C

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: 488

Physicochemical properties

Melting point: 250 °C · 250 °C (dec.) (lit.)
Boiling point: 439.64 °C · 439.64°C (rough estimate)
Density: 1.4281 · 1.4281 (rough estimate)
refractive index: 1.591 · 1.5910 (estimate)
solubility: Acetonitrile (Very Slightly), DMSO (Slightly), Methanol (Very Slightly)
form: Solid
color: Pale Yellow to Yellow
InChI: 1S/C14H6N2O6/c17-13-7-3-1-5-9(15(19)20)11(7)14(18)8-4-2-6-10(12(8)13)16(21)22/h1-6H
InChIKey: XVMVHWDCRFNPQR-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1cccc2C(=O)c3c(cccc3[N+]([O-])=O)C(=O)c12
EPA Substance Registry System: 9 · 9,10-Anthracenedione, 1,5-dinitro- (82-35-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 305 · P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
WGK Germany: 2 · 2
RTECS: 6950000 · CB6950000
TSCA: TSCA listed
Storage Class: 4.1 A · 4.1A - Other explosive hazardous materials

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesEye Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 2
tsca: TSCA listed
rtecs: CB6950000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 4.1A - Other explosive hazardous materials
Hazard statements: H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Uses & manufacturing

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

Applications · 2 items

Uses1,5-Dinitroanthraquinone has been used in a study to understand the effect of its oxygenous substituents on the color ratio, when it is a part of spectral flare compositions. It may be used to prepare 3,4,7,8-tetrabromo-1,5-dinitroanthraquinone via bromination using molecular bromine and nitric acid as a co-reagent.

General Description1,5-Dinitroanthraquinone is formed as one of the products during the nitration of anthraquinone.