1,4-bis[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione

• ChemBase ID: 129222
• Molecular Formular: C28H22N2O2
• Molecular Mass: 418.48648
• Monoisotopic Mass: 418.16812795
• SMILES: O=C1c2ccccc2C(=O)c2c1c(ccc2Nc1ccc(cc1)C)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C28H22N2O2/c1-17-7-11-19(12-8-17)29-23-15-16-24(30-20-13-9-18(2)10-14-20)26-25(23)27(31)21-5-3-4-6-22(21)28(26)32/h3-16,29-30H,1-2H3
• InChIKey: TVRGPOFMYCMNRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(4-methylphenyl)amino]-9,10-dihydroanthracene-9,10-dione
• IUPAC Traditional name: quinizarin green SS
• Synonyms: Quinizarine Green SS; D & C Green No. 6; Solvent Green 3; 1,4-Bis(p-tolylamino)anthracene-9,10-dione

Database IDs

• CAS Number: 128-80-3
• EC Number: 204-909-5
• MDL Number: MFCD00001195
• PubChem SID: 24852719; 162223519
• PubChem CID: 31416
• Chemspider ID: 29146
• Wikipedia Title: Quinizarine_Green_SS
• Color Index Number: 61565

CALCULATED PROPERTIES

• Acid pKa: 19.493044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 9.425396
• LogD (pH = 7.4): 9.425401
• Log P: 9.425401
• Molar Refractivity: 128.2058 cm^3
• Polarizability: 48.336994 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Black powder
• Melting Point: 220-221 °C; 220-221 °C(lit.)
• Absorption Wavelength: λmax 644-607 nm

Safety Information

• RTECS: CB5775000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R36/37/38
• Safety Statements: 26; S26, S36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%
• Compostion: Dye content, 95%
• Empirical Formula (Hill Notation): C28H22N2O2

DETAILS

Sigma Aldrich - 211982

Packaging
50 g in glass bottle