9,10-Anthracenedione, 1-bromo-4-(methylamino)-

HCID 31418

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Substructure search Find similar structures

Basic information

CAS: 128-93-8
Standard SMILES: CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
InChIKey: IIPRUQZTMZETSL-UHFFFAOYSA-N
Molecular formula: C15H10BrNO2
Average molar mass: 316.15 g/mol
Monoisotopic mass: 314.98949066

Names & identifiers

Preferred name: 9,10-Anthracenedione, 1-bromo-4-(methylamino)-
IUPAC: 1-bromo-4-(methylamino)anthracene-9,10-dione
English name: 1-Methylamino-4-bromo anthraquinone
Molecular formula: C15H10BrNO2
Molecular weight: 316.15

Names & synonyms

128-93-89,10-Anthracenedione, 1-bromo-4-(methylamino)-1-Bromo-4-(methylamino)anthraquinone1-(Methylamino)-4-bromoanthraquinone1-Methylamino-4-bromanthrachinonAI3-18875EINECS 204-920-5NSC 39941ANTHRAQUINONE, 1-BROMO-4-(METHYLAMINO)-BRN 18433361-Methylamino-4-bromanthrachinon [Czech]DTXSID4059590

Show more names

4-BROMO-1-(METHYLAMINO)ANTHRAQUINONE1-MethylaMino-4-broM1-Methylamine-4-Bromoanthraquinone1-bromo-4-(methylamino)-anthraquinon4-Bromo-1-(methylamine)anthraquinoneAnthraquinone, 1-MethylaMino-4-broMo-1-bromo-4-(methylamino)-9,10-anthraquinone

4-14-00-00443 (Beilstein Handbook Reference)RefChem:5486991-bromo-4-(methylamino)-9,10-anthracenedioneDTXCID0033914204-920-51-bromo-4-(methylamino)anthracene-9,10-dione1-Methylamino-4-bromo anthraquinone1-Bromo-4-methylamino-anthraquinone

Database identifiers

CAS: 128-93-8
PubChem CID: 31418
DTXSID: DTXSID4059590
UNII: UNE5XB7QKP
EC Number: 204-920-5
Nikkaji: J31.592C

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 46.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 19
Formal charge: 0
Complexity: 398

Physicochemical properties

Melting point: 195.5 °C · 195.5°C
Boiling point: 510.1 · 510.1±50.0 °C(Predicted)
Density: 1.5512 · 1.5512 (rough estimate)
refractive index: 1.632 · 1.6320 (estimate)
storage temp.: 2 · Storage temp. 2-8°C
pka: 1.41 · 1.41±0.20(Predicted)
Appearance: Brown to dark brown Solid
InChI: InChI=1S/C15H10BrNO2/c1-17-11-7-6-10(16)12-13(11)15(19)9-5-3-2-4-8(9)14(12)18/h2-7,17H,1H3
InChIKey: IIPRUQZTMZETSL-UHFFFAOYSA-N
SMILES: C1(Br)=C2C(C(=O)C3=C(C2=O)C=CC=C3)=C(NC)C=C1
CAS DataBase Reference: 128 · 128-93-8(CAS DataBase Reference)
FDA UNII: 5 XB7QKP · UNE5XB7QKP
EPA Substance Registry System: 9 · 9,10-Anthracenedione, 1-bromo-4-(methylamino)- (128-93-8)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335-H413
Precautionary statements: 261 · P261-P264-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 94.9% (37 of 39) of all reports.

Not Classified

Aggregated GHS information provided per 39 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335-H413
Precautionary statements: P261-P264-P271-P273-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501