1-(4-methylbenzoyl)-1H-1,2,3-benzotriazole

• ChemBase ID: 173361
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1ccc2c(c1)nnn2C(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)C(=O)n1nnc2c1cccc2
• InChI: InChI=1S/C14H11N3O/c1-10-6-8-11(9-7-10)14(18)17-13-5-3-2-4-12(13)15-16-17/h2-9H,1H3
• InChIKey: YOYAUIFNAMODDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 1-(4-methylbenzoyl)-1,2,3-benzotriazole
• Synonyms: 1H-Benzotriazol-1-yl(4-methylphenyl)methanone; 1-(p-Toluoyl)-1H-benzotriazole; 1-(4-Methylbenzoyl)-1H-benzotriazole

Database IDs

• CAS Number: 59046-28-5
• PubChem SID: 164229271
• PubChem CID: 827004

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9886868
• LogD (pH = 7.4): 2.988687
• Log P: 2.988687
• Molar Refractivity: 69.0401 cm^3
• Polarizability: 27.027292 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 112-114°C

Safety Information

• Storage Condition: Refrigerator