1-[2-(2,4-dimethylphenyl)diazen-1-yl](2H6)naphthalen-2-ol

• ChemBase ID: 157629
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c1ccc2c(c1)ccc(c2/N=N/c1ccc(cc1C)C)O
• Canonical SMILES: Cc1ccc(c(c1)C)/N=N/c1c(O)ccc2c1cccc2
• InChI: InChI=1S/C18H16N2O/c1-12-7-9-16(13(2)11-12)19-20-18-15-6-4-3-5-14(15)8-10-17(18)21/h3-11,21H,1-2H3
• InChIKey: JBTHDAVBDKKSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dimethylphenyl)diazen-1-yl](^2H₆)naphthalen-2-ol
• IUPAC Traditional name: 1-[2-(2,4-dimethylphenyl)diazen-1-yl](^2H₆)naphthalen-2-ol
• Synonyms: 1-(2,4-Dimethyl-phenylazo)naphthalene-d6-ol; Sudan II-(naphthyl-d6)

Database IDs

• CAS Number: 1014689-15-6
• MDL Number: MFCD19704810
• PubChem SID: 162251766
• PubChem CID: 71312561

CALCULATED PROPERTIES

• Acid pKa: 11.835293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.0918884
• LogD (pH = 7.4): 6.0918775
• Log P: 6.0918937
• Molar Refractivity: 88.8905 cm^3
• Polarizability: 33.30578 Å^3
• Polar Surface Area: 44.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Refractive Index: n20/D 1.342
• pH: 10.0±1.0
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Grade: analytical standard, for environmental analysis
• Suitability: no residue for filter test
• Empirical Formula (Hill Notation): C18D6H10N2O