methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate

• ChemBase ID: 45074
• Molecular Formular: C9H7NO4
• Molecular Mass: 193.15618
• Monoisotopic Mass: 193.03750771
• SMILES: c1(=O)[nH]c2c(o1)cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)oc(=O)[nH]2
• InChI: InChI=1S/C9H7NO4/c1-13-8(11)5-2-3-6-7(4-5)14-9(12)10-6/h2-4H,1H3,(H,10,12)
• InChIKey: FUJBKRLYHYJMNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
• IUPAC Traditional name: methyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
• Synonyms: Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate

Database IDs

• CAS Number: 72752-80-8
• MDL Number: MFCD12827780
• PubChem SID: 162049837
• PubChem CID: 12564532

CALCULATED PROPERTIES

• Acid pKa: 9.26558
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3350328
• LogD (pH = 7.4): 1.32952
• Log P: 1.3351036
• Molar Refractivity: 48.2895 cm^3
• Polarizability: 17.826788 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 220 °C; 216-220°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%