5,6-dimethyl-1H-1,2,3-benzotriazole

• ChemBase ID: 309471
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1nc2c([nH]1)cc(c(c2)C)C
• Canonical SMILES: Cc1cc2[nH]nnc2cc1C
• InChI: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
• InChIKey: MVPKIPGHRNIOPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5,6-dimethyl-1H-1,2,3-benzotriazole
• Synonyms: 5,6-dimethyl-1H-1,2,3-benzotriazole

Database IDs

• CAS Number: 4184-79-6
• MDL Number: MFCD00005703

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.319276
• Log P: 2.328125
• Molar Refractivity: 44.1405 cm^3
• Polarizability: 17.310532 Å^3
• Polar Surface Area: 41.57 Å^2
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3279905