1-[2-(2,5-dimethoxyphenyl)diazen-1-yl]naphthalen-2-ol

• ChemBase ID: 126621
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: COc1ccc(cc1/N=N/c1c2ccccc2ccc1O)OC
• Canonical SMILES: COc1ccc(c(c1)/N=N/c1c(O)ccc2c1cccc2)OC
• InChI: InChI=1S/C18H16N2O3/c1-22-13-8-10-17(23-2)15(11-13)19-20-18-14-6-4-3-5-12(14)7-9-16(18)21/h3-11,21H,1-2H3
• InChIKey: GJUABKCEXOMRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,5-dimethoxyphenyl)diazen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: 1-[2-(2,5-dimethoxyphenyl)diazen-1-yl]naphthalen-2-ol
• Synonyms: Citrus Red No. 2, C.I. Solvent Red 80, C.I. 12156, E121; Citrus Red 2; 1-(2,5-Dimethoxyphenylazo)-2-naphthol; Citrus Red 2; 柑桔红 2

Database IDs

• CAS Number: 6358-53-8
• EC Number: 228-778-9
• MDL Number: MFCD01712266
• Beilstein Number: 4510811
• PubChem SID: 162220951
• PubChem CID: 9570225
• Chemspider ID: 16735746
• KEGG ID: C19214
• Wikipedia Title: Citrus_Red_2
• Color Index Number: 12156
• E Number: E121

CALCULATED PROPERTIES

• Acid pKa: 11.830729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.749708
• LogD (pH = 7.4): 4.7496924
• Log P: 4.749708
• Molar Refractivity: 91.7345 cm^3
• Polarizability: 34.719387 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Apperance: Orange to yellow solid or a dark red powder
• Melting Point: 156°C

Safety Information

• RTECS: QL3675000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 40
• Safety Statements: 45
• GHS Pictograms: GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H351
• GHS Precautionary statements: P281

Product Information

• Purity: ≥98.5% (HPLC)
• Grade: analytical standard
• Empirical Formula (Hill Notation): C18H16N2O3