4-[(Z)-2-(4-nitrophenyl)diazen-1-yl]naphthalen-1-ol

• ChemBase ID: 295195
• Molecular Formular: C16H11N3O3
• Molecular Mass: 293.27684
• Monoisotopic Mass: 293.08004123
• SMILES: c1ccc2c(c1)c(ccc2O)/N=N\c1ccc(cc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)/N=N\c1ccc(c2c1cccc2)O
• InChI: InChI=1S/C16H11N3O3/c20-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)19(21)22/h1-10,20H/b18-17-
• InChIKey: MDLLSWJQIIAUQU-ZCXUNETKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(Z)-2-(4-nitrophenyl)diazen-1-yl]naphthalen-1-ol
• IUPAC Traditional name: 4-[(Z)-2-(4-nitrophenyl)diazen-1-yl]naphthalen-1-ol
• Synonyms: Magneson II; 4-(4-Nitrophenylazo)-1-naphthol; 4-(4-硝基苯偶氮)-1-萘酚

Database IDs

• CAS Number: 5290-62-0
• EC Number: 226-129-4
• MDL Number: MFCD00003975
• Beilstein Number: 961660
• PubChem SID: 180680726
• PubChem CID: 5918035

CALCULATED PROPERTIES

• Acid pKa: 7.812749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.0029397
• LogD (pH = 7.4): 4.864218
• Log P: 5.005035
• Molar Refractivity: 85.1286 cm^3
• Polarizability: 31.52767 Å^3
• Polar Surface Area: 88.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 270°C dec.

Safety Information

• RTECS: QL4510100
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A