ethyl 2,1,3-benzoxadiazole-5-carboxylate

• ChemBase ID: 92059
• Molecular Formular: C9H8N2O3
• Molecular Mass: 192.17142
• Monoisotopic Mass: 192.05349213
• SMILES: o1nc2c(n1)ccc(c2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C9H8N2O3/c1-2-13-9(12)6-3-4-7-8(5-6)11-14-10-7/h3-5H,2H2,1H3
• InChIKey: ZTZZIZQMAQKOPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,1,3-benzoxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 2,1,3-benzoxadiazole-5-carboxylate
• Synonyms: Ethyl benzofurazan-5-carboxylate 97%

Database IDs

• CAS Number: 36389-07-8
• MDL Number: MFCD00276586
• PubChem SID: 162078757
• PubChem CID: 2736368

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6835535
• LogD (pH = 7.4): 1.6835535
• Log P: 1.6835535
• Molar Refractivity: 48.9087 cm^3
• Polarizability: 19.259338 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant