4,5-dimethyl-1H-1,2,3-benzotriazole

• ChemBase ID: 60221
• Molecular Formular: C8H9N3
• Molecular Mass: 147.17716
• Monoisotopic Mass: 147.0796473
• SMILES: n1nc2c(c(ccc2[nH]1)C)C
• Canonical SMILES: Cc1ccc2c(c1C)nn[nH]2
• InChI: InChI=1S/C8H9N3/c1-5-3-4-7-8(6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11)
• InChIKey: HXICLUNGKDYXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 4,5-dimethyl-1H-1,2,3-benzotriazole
• Synonyms: 4,5-Dimethyl-1H-1,2,3-benzotriazole

Database IDs

• MDL Number: MFCD01310564
• PubChem SID: 162025962
• PubChem CID: 15685509

CALCULATED PROPERTIES

• Acid pKa: 9.161419
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3280122
• LogD (pH = 7.4): 2.3208504
• Log P: 2.328125
• Molar Refractivity: 44.1405 cm^3
• Polarizability: 17.31094 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false