5-methyl-4-[2-(4-nitrophenyl)diazen-1-yl]benzene-1,3-diol

• ChemBase ID: 110791
• Molecular Formular: C13H11N3O4
• Molecular Mass: 273.24414
• Monoisotopic Mass: 273.07495585
• SMILES: Cc1c(/N=N/c2ccc(cc2)[N+](=O)[O-])c(O)cc(O)c1
• Canonical SMILES: Oc1cc(C)c(c(c1)O)/N=N/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11N3O4/c1-8-6-11(17)7-12(18)13(8)15-14-9-2-4-10(5-3-9)16(19)20/h2-7,17-18H,1H3
• InChIKey: XDOOUKIUNUWEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-[2-(4-nitrophenyl)diazen-1-yl]benzene-1,3-diol
• IUPAC Traditional name: 5-methyl-4-[2-(4-nitrophenyl)diazen-1-yl]benzene-1,3-diol
• Synonyms: p-NITROBENZENEAZOORCINOL

Database IDs

• CAS Number: 607-96-5
• EC Number: 210-150-0
• PubChem SID: 162096552
• PubChem CID: 5464213

CALCULATED PROPERTIES

• Acid pKa: 8.4232855
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.2248993
• LogD (pH = 7.4): 4.1863537
• Log P: 4.2254143
• Molar Refractivity: 76.7047 cm^3
• Polarizability: 26.465528 Å^3
• Polar Surface Area: 111.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209°C

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05216339

MP Biomedicals Rare Chemical collection