ethyl 2-(6-nitro-1,3-benzoxazol-2-yl)acetate

• ChemBase ID: 54719
• Molecular Formular: C11H10N2O5
• Molecular Mass: 250.2075
• Monoisotopic Mass: 250.05897143
• SMILES: c1(nc2c(o1)cc([N+](=O)[O-])cc2)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1nc2c(o1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H10N2O5/c1-2-17-11(14)6-10-12-8-4-3-7(13(15)16)5-9(8)18-10/h3-5H,2,6H2,1H3
• InChIKey: JHSUODTXBJJUGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-nitro-1,3-benzoxazol-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-nitro-1,3-benzoxazol-2-yl)acetate
• Synonyms: 2-(2-Ethoxy-2-oxoethyl)-6-nitro-1,3-benzoxazole; Ethyl (6-nitro-1,3-benzoxazol-2-yl)acetate 95+%; Ethyl 2-(6-nitro-1,3-benzoxazol-2-yl)acetate

Database IDs

• MDL Number: MFCD00435433
• PubChem SID: 162059482
• PubChem CID: 690392

CALCULATED PROPERTIES

• Acid pKa: 18.711657
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7778447
• LogD (pH = 7.4): 1.7778448
• Log P: 1.7778448
• Molar Refractivity: 60.3503 cm^3
• Polarizability: 23.902288 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82 °C; 80-82°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%