1-[(E)-2-{4-[(Z)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-ol

• ChemBase ID: 295204
• Molecular Formular: C22H16N4O
• Molecular Mass: 352.38864
• Monoisotopic Mass: 352.13241115
• SMILES: c1ccc(cc1)/N=N\c1ccc(cc1)/N=N/c1c2ccccc2ccc1O
• Canonical SMILES: Oc1ccc2c(c1/N=N/c1ccc(cc1)/N=N\c1ccccc1)cccc2
• InChI: InChI=1S/C22H16N4O/c27-21-15-10-16-6-4-5-9-20(16)22(21)26-25-19-13-11-18(12-14-19)24-23-17-7-2-1-3-8-17/h1-15,27H/b24-23-,26-25+
• InChIKey: FHNINJWBTRXEBC-HXEHWPEMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(E)-2-{4-[(Z)-2-phenyldiazen-1-yl]phenyl}diazen-1-yl]naphthalen-2-ol
• IUPAC Traditional name: sudan III
• Synonyms: C.I. 26100; Solvent Red 23; Sudan III (chromatographic standard); 苏丹红 III (色谱级)

Database IDs

• CAS Number: 85-86-9
• EC Number: 201-638-4
• MDL Number: MFCD00003905
• Beilstein Number: 931185
• Merck Index: 148884
• PubChem SID: 180680735
• PubChem CID: 5809667

CALCULATED PROPERTIES

• Acid pKa: 11.335522
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 7.4709415
• LogD (pH = 7.4): 7.4708943
• Log P: 7.4709444
• Molar Refractivity: 113.1271 cm^3
• Polarizability: 40.959557 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: ca 200°C dec.

Safety Information

• RTECS: QK4250000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38-68
• Safety Statements: 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Hazard statements: H341-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A