3,3-dimethyl-1-(4-methylphenyl)triaz-1-ene

• ChemBase ID: 136924
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: Cc1ccc(cc1)/N=N/N(C)C
• Canonical SMILES: Cc1ccc(cc1)/N=N/N(C)C
• InChI: InChI=1S/C9H13N3/c1-8-4-6-9(7-5-8)10-11-12(2)3/h4-7H,1-3H3
• InChIKey: PSNZDNVJMNLFKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(4-methylphenyl)triaz-1-ene
• IUPAC Traditional name: 3,3-dimethyl-1-(4-methylphenyl)triaz-1-ene
• Synonyms: 3,3-Dimethyl-1-p-tolyltriazene; 3,3-二甲基-1-对甲苯基三氮烯

Database IDs

• CAS Number: 7203-89-6
• MDL Number: MFCD00216624
• PubChem SID: 162231191; 24867356
• PubChem CID: 81618

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8801515
• LogD (pH = 7.4): 2.88022
• Log P: 2.880221
• Molar Refractivity: 53.8373 cm^3
• Polarizability: 18.872383 Å^3
• Polar Surface Area: 27.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C(lit.)

Safety Information

• RTECS: XY1400000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-40
• Safety Statements: 22-26-36/37/39-45
• 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: 97%
• Linear Formula: CH3C6H4N=NN(CH3)2