4-[(E)-2-(4-aminophenyl)diazen-1-yl]aniline

• ChemBase ID: 251108
• Molecular Formular: C12H12N4
• Molecular Mass: 212.25048
• Monoisotopic Mass: 212.1061964
• SMILES: N(=N\c1ccc(N)cc1)/c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)/N=N/c1ccc(cc1)N
• InChI: InChI=1S/C12H12N4/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H,13-14H2/b16-15+
• InChIKey: KQIKKETXZQDHGE-FOCLMDBBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(E)-2-(4-aminophenyl)diazen-1-yl]aniline; 4-[2-(4-aminophenyl)diazen-1-yl]aniline
• IUPAC Traditional name: disperse orange 3; 4-[2-(4-aminophenyl)diazen-1-yl]aniline
• Synonyms: 4-[(E)-2-(4-aminophenyl)diazen-1-yl]aniline; 4,4'-Azodianiline; 4,4'-Diaminoazobenzene; 4,4'-偶氮二苯胺

Database IDs

• CAS Number: 538-41-0
• EC Number: 208-690-7
• MDL Number: MFCD00041892
• Beilstein Number: 745553
• Merck Index: 142977
• PubChem SID: 164307018
• PubChem CID: 10855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7180429
• LogD (pH = 7.4): 2.7212467
• Log P: 2.7212875
• Molar Refractivity: 69.7778 cm^3
• Polarizability: 23.844385 Å^3
• Polar Surface Area: 76.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C; ca 245°C dec.
• Hydrophobicity(logP): 2.345

Safety Information

• RTECS: BW7450000
• European Hazard Symbols: Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25
• Safety Statements: 20-36-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 95%