2-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]-4,6-dinitrophenol

• ChemBase ID: 104378
• Molecular Formular: C13H10N4O6
• Molecular Mass: 318.2417
• Monoisotopic Mass: 318.06003406
• SMILES: Cc1ccc(O)c(c1)/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)/N=N/c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])O
• InChI: InChI=1S/C13H10N4O6/c1-7-2-3-12(18)9(4-7)14-15-10-5-8(16(20)21)6-11(13(10)19)17(22)23/h2-6,18-19H,1H3
• InChIKey: FOKSPEFAGGJDHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]-4,6-dinitrophenol
• IUPAC Traditional name: 2-[2-(2-hydroxy-5-methylphenyl)diazen-1-yl]-4,6-dinitrophenol
• Synonyms: MORDANT BROWN 6; 4,6-Dinitro-4′-methyl-2,2′-azodiphenol; Mordant brown 6

Database IDs

• CAS Number: 6247-28-5
• MDL Number: MFCD01104111
• PubChem SID: 162091453
• PubChem CID: 9575888
• Color Index Number: 11875

CALCULATED PROPERTIES

• Log P: 4.1653986
• Molar Refractivity: 84.0294 cm^3
• Polarizability: 28.486643 Å^3
• Polar Surface Area: 156.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.569608
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 2.366297
• LogD (pH = 7.4): 2.3339303

PROPERTIES

Product Information

• Purity: Dye Content ~20%
• Compostion: Dye content, 20%
• Empirical Formula (Hill Notation): C13H10N4O6

DETAILS

MP Biomedicals - 02155728

C.I. 11875 (4-6-Dinitro-4'-methyl-2,2'-azodiphenol) Dye content: ~ 20%