4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]naphthalen-1-ol

• ChemBase ID: 105001
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: CCOc1ccc(cc1)/N=N/c1c2ccccc2c(O)cc1
• Canonical SMILES: CCOc1ccc(cc1)/N=N/c1ccc(c2c1cccc2)O
• InChI: InChI=1S/C18H16N2O2/c1-2-22-14-9-7-13(8-10-14)19-20-17-11-12-18(21)16-6-4-3-5-15(16)17/h3-12,21H,2H2,1H3
• InChIKey: JSEYDVLGSMLKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]naphthalen-1-ol; 4-[2-(4-ethoxyphenyl)diazen-1-yl]naphthalen-1-ol
• IUPAC Traditional name: 4-[(E)-2-(4-ethoxyphenyl)diazen-1-yl]naphthalen-1-ol; 4-[2-(4-ethoxyphenyl)diazen-1-yl]naphthalen-1-ol
• Synonyms: Fat Brown B; Solvent Red 3; C.I. 12010; FAT BROWN B

Database IDs

• CAS Number: 6535-42-8
• EC Number: 229-439-8
• MDL Number: MFCD00009691
• PubChem SID: 24894838; 162092041
• PubChem CID: 9575941
• Color Index Number: 12010

CALCULATED PROPERTIES

• Acid pKa: 8.063316
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.263004
• LogD (pH = 7.4): 5.1794925
• Log P: 5.264188
• Molar Refractivity: 90.0199 cm^3
• Polarizability: 34.06874 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 152 - 155°C (dec.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3

DETAILS

MP Biomedicals - 02158034

(Solvent Red 3)
C.I. 12010