1,4-bis(ethylamino)-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 158725
• Molecular Formular: C18H18N2O2
• Molecular Mass: 294.34772
• Monoisotopic Mass: 294.13682783
• SMILES: CCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NCC
• Canonical SMILES: CCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCC
• InChI: InChI=1S/C18H18N2O2/c1-3-19-13-9-10-14(20-4-2)16-15(13)17(21)11-7-5-6-8-12(11)18(16)22/h5-10,19-20H,3-4H2,1-2H3
• InChIKey: JUUJTYPMICHIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(ethylamino)-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: 1,4-bis(ethylamino)anthracene-9,10-dione
• Synonyms: 1,4-Bis(ethylamino)-9,10-anthraquinone; Atlasol Blue 2N; Sudan Blue; Solvent Blue 59; 1,4-bis(ethylamino)anthraquinone

Database IDs

• CAS Number: 6994-46-3
• EC Number: 230-263-9
• MDL Number: MFCD00071821
• PubChem SID: 24853729; 162252861
• PubChem CID: 81473
• Color Index Number: 61552

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8314188
• LogD (pH = 7.4): 3.8772612
• Log P: 3.8778782
• Molar Refractivity: 91.0358 cm^3
• Polarizability: 32.951 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217 °C(lit.)
• Absorption Wavelength: λmax 595 nm; λmax 640 nm (2nd)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H413
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Compostion: Dye content, 98%
• Empirical Formula (Hill Notation): C18H18N2O2

DETAILS

Sigma Aldrich - 229121

Packaging
25 g in glass bottle