ethyl 1,2-benzoxazole-3-carboxylate

• ChemBase ID: 68324
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: o1nc(c2c1cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc2c1cccc2
• InChI: InChI=1S/C10H9NO3/c1-2-13-10(12)9-7-5-3-4-6-8(7)14-11-9/h3-6H,2H2,1H3
• InChIKey: IRTACBSCHHOIPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1,2-benzoxazole-3-carboxylate
• IUPAC Traditional name: ethyl 1,2-benzoxazole-3-carboxylate
• Synonyms: Ethyl benzo[d]isoxazole-3-carboxylate; 1,2-BENZISOXAZOLE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 57764-49-5; 40991-36-4
• MDL Number: MFCD06659787
• PubChem SID: 162034056
• PubChem CID: 14177940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9028044
• LogD (pH = 7.4): 1.9028044
• Log P: 1.9028044
• Molar Refractivity: 50.2296 cm^3
• Polarizability: 20.113876 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%