N,N-diethyl-4-[(E)-2-phenyldiazen-1-yl]aniline

• ChemBase ID: 128710
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: N(=N\c1ccc(N(CC)CC)cc1)/c1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)/N=N/c1ccccc1)CC
• InChI: InChI=1S/C16H19N3/c1-3-19(4-2)16-12-10-15(11-13-16)18-17-14-8-6-5-7-9-14/h5-13H,3-4H2,1-2H3/b18-17+
• InChIKey: SJJISKLXUJVZOA-ISLYRVAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-4-[(E)-2-phenyldiazen-1-yl]aniline; N,N-diethyl-4-(2-phenyldiazen-1-yl)aniline
• IUPAC Traditional name: C.I. solvent yellow 56; oil yellow DE
• Synonyms: Solvent yellow 56; C.I. 11021; Oil Yellow DE; 4-(Diethylamino)azobenzene; 4-二乙基氨基偶氮苯

Database IDs

• CAS Number: 2481-94-9
• EC Number: 219-616-8
• MDL Number: MFCD00009043
• PubChem SID: 162223016
• PubChem CID: 17204
• Chemspider ID: 16286
• Wikipedia Title: Oil_Yellow_DE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.1649547
• LogD (pH = 7.4): 5.2003293
• Log P: 5.2007995
• Molar Refractivity: 84.3028 cm^3
• Polarizability: 30.098648 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 168 °C; 93-96°C

Safety Information

• RTECS: CX9871000
• Risk Statements: 68
• Safety Statements: 36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS08
• GHS Hazard statements: H341
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501A

Product Information

• Purity: 98%