2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenol

• ChemBase ID: 145689
• Molecular Formular: C19H16N4O
• Molecular Mass: 316.35654
• Monoisotopic Mass: 316.13241115
• SMILES: Cc1cc(ccc1O)/N=N/c1ccc(cc1)/N=N/c1ccccc1
• Canonical SMILES: Oc1ccc(cc1C)/N=N/c1ccc(cc1)/N=N/c1ccccc1
• InChI: InChI=1S/C19H16N4O/c1-14-13-18(11-12-19(14)24)23-22-17-9-7-16(8-10-17)21-20-15-5-3-2-4-6-15/h2-13,24H,1H3
• InChIKey: VGKYEIFFSOPYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenol
• IUPAC Traditional name: 2-methyl-4-{2-[4-(2-phenyldiazen-1-yl)phenyl]diazen-1-yl}phenol
• Synonyms: 4-[4-(Phenylazo)phenylazo]-o-cresol; Disperse Yellow 7; 4-[4-(苯基偶氮)苯基偶氮]-邻甲酚; 分散黄 7

Database IDs

• CAS Number: 6300-37-4
• EC Number: 228-587-0
• MDL Number: MFCD00002230
• PubChem SID: 24862460; 162239892
• PubChem CID: 5360151
• Color Index Number: 26090

CALCULATED PROPERTIES

• Acid pKa: 8.279679
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 6.9941654
• LogD (pH = 7.4): 6.9414163
• Log P: 6.9948893
• Molar Refractivity: 101.7181 cm^3
• Polarizability: 35.168037 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 146-148 °C (dec.)(lit.)
• Absorption Wavelength: λmax 385 nm

Safety Information

• RTECS: SM1140030
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Compostion: Dye content, 95%
• Linear Formula: C6H5N=NC6H4N=NC6H3(CH3)OH

DETAILS

Sigma Aldrich - 364835

Application
NLO material
Packaging
5 g in poly bottle