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

• ChemBase ID: 107935
• Molecular Formular: C12H9N3O4
• Molecular Mass: 259.21756
• Monoisotopic Mass: 259.05930578
• SMILES: Oc1ccc(cc1O)/N=N/c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N/c1ccc(c(c1)O)O
• InChI: InChI=1S/C12H9N3O4/c16-11-6-3-9(7-12(11)17)14-13-8-1-4-10(5-2-8)15(18)19/h1-7,16-17H
• InChIKey: DGOZWUSVOBKXNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-nitrophenyl)diazen-1-yl]benzene-1,2-diol
• IUPAC Traditional name: 4-[2-(4-nitrophenyl)diazen-1-yl]benzene-1,2-diol
• Synonyms: 4-(4-NITROBENZENEAZO) CATECHOL; 4-(4-Nitrophenylazo)catechol; 4-(4-硝基苯偶氮)苯磷二酚

Database IDs

• CAS Number: 843-33-4
• EC Number: 212-676-6
• MDL Number: MFCD00014711
• PubChem SID: 162106167
• PubChem CID: 5357361

CALCULATED PROPERTIES

• Acid pKa: 8.024053
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.7107036
• LogD (pH = 7.4): 3.6201274
• Log P: 3.711993
• Molar Refractivity: 70.6593 cm^3
• Polarizability: 24.709326 Å^3
• Polar Surface Area: 108.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 194°C dec.

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05205511

MP Biomedicals Rare Chemical collection