bis(1H-1,2,3-benzotriazol-1-yl) oxalate

• ChemBase ID: 138165
• Molecular Formular: C14H8N6O4
• Molecular Mass: 324.25112
• Monoisotopic Mass: 324.06070277
• SMILES: c1ccc2c(c1)nnn2OC(=O)C(=O)On1c2ccccc2nn1
• Canonical SMILES: O=C(C(=O)On1nnc2c1cccc2)On1nnc2c1cccc2
• InChI: InChI=1S/C14H8N6O4/c21-13(23-19-11-7-3-1-5-9(11)15-17-19)14(22)24-20-12-8-4-2-6-10(12)16-18-20/h1-8H
• InChIKey: CGFNUYWVFBUZTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1H-1,2,3-benzotriazol-1-yl) oxalate
• IUPAC Traditional name: bis(1,2,3-benzotriazol-1-yl) oxalate
• Synonyms: DBTO; 1-Benzotriazolyl oxalate; Di(1-benzotriazolyl) oxalate; 1-苯并三唑基草酸酯; 二(1-苯并三唑基)草酸酯

Database IDs

• CAS Number: 89028-37-5
• MDL Number: MFCD00011726
• PubChem SID: 162232423
• PubChem CID: 3292630

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1933458
• LogD (pH = 7.4): 2.1933467
• Log P: 2.1933467
• Molar Refractivity: 99.7382 cm^3
• Polarizability: 32.04776 Å^3
• Polar Surface Area: 114.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 1-5-11-20/21/22-40-41-66
• Safety Statements: 15-26-36/37/39
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 97%
• Impurities: 40% 1,1,2-trichloroethane
• Empirical Formula (Hill Notation): C14H8N6O4