3-methyl-1-(4-methylphenyl)triaz-1-ene

• ChemBase ID: 147161
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: Cc1ccc(cc1)/N=N/NC
• Canonical SMILES: CN/N=N/c1ccc(cc1)C
• InChI: InChI=1S/C8H11N3/c1-7-3-5-8(6-4-7)10-11-9-2/h3-6H,1-2H3,(H,9,10)
• InChIKey: DNGJVDGPCGXBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(4-methylphenyl)triaz-1-ene
• IUPAC Traditional name: 3-methyl-1-(4-methylphenyl)triaz-1-ene
• Synonyms: 3-Methyl-1-(p-tolyl)triazene; 3-甲基-1-(对甲苯基)三氮烯

Database IDs

• CAS Number: 21124-13-0
• EC Number: 244-223-3
• MDL Number: MFCD00008282
• Beilstein Number: 1841442
• PubChem SID: 162241352; 24848405
• PubChem CID: 30492

CALCULATED PROPERTIES

• Acid pKa: 19.63118
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7785053
• LogD (pH = 7.4): 2.7785442
• Log P: 2.7785447
• Molar Refractivity: 59.5555 cm^3
• Polarizability: 17.028042 Å^3
• Polar Surface Area: 36.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C(lit.)

Safety Information

• RTECS: XY2785500
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332-H351
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3C6H4N=NNHCH3

DETAILS

Sigma Aldrich - 139335

Packaging
1, 5 g in glass bottle