N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline

• ChemBase ID: 151741
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: Cc1cc(ccc1/N=N/c1ccccc1)N(C)C
• Canonical SMILES: Cc1cc(ccc1/N=N/c1ccccc1)N(C)C
• InChI: InChI=1S/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3
• InChIKey: QXTOLYZIJUDOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline
• IUPAC Traditional name: N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline
• Synonyms: N,N-Dimethyl-4-phenylazo-m-toluidine; 4-Dimethylamino-2-methylazobenzene

Database IDs

• CAS Number: 54-88-6
• EC Number: 200-217-2
• MDL Number: MFCD00008306
• PubChem SID: 162245891; 24847962
• PubChem CID: 5916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9922824
• LogD (pH = 7.4): 5.000499
• Log P: 5.0006046
• Molar Refractivity: 79.8468 cm^3
• Polarizability: 28.174353 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 67-69 °C(lit.)

Safety Information

• RTECS: XU5950000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-40
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H351-H413
• GHS Precautionary statements: P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Linear Formula: C6H5N=NC6H3(CH3)N(CH3)2

DETAILS

Sigma Aldrich - 130435

Packaging
1 g in glass bottle