ethyl 2-{2-methoxy-6-[(1E)-(methoxyimino)methyl]phenoxy}acetate

• ChemBase ID: 41266
• Molecular Formular: C13H17NO5
• Molecular Mass: 267.27778
• Monoisotopic Mass: 267.11067265
• SMILES: c1(OCC(=O)OCC)c(/C=N/OC)cccc1OC
• Canonical SMILES: CO/N=C/c1cccc(c1OCC(=O)OCC)OC
• InChI: InChI=1S/C13H17NO5/c1-4-18-12(15)9-19-13-10(8-14-17-3)6-5-7-11(13)16-2/h5-8H,4,9H2,1-3H3/b14-8+
• InChIKey: ANGQLRWHNQRAAU-RIYZIHGNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{2-methoxy-6-[(1E)-(methoxyimino)methyl]phenoxy}acetate
• IUPAC Traditional name: ethyl 2-{2-methoxy-6-[(1E)-(methoxyimino)methyl]phenoxy}acetate
• Synonyms: ethyl 2-{2-methoxy-6-[(methoxyimino)methyl]phenoxy}acetate; Ethyl 2-{2-methoxy-6-[(methoxyimino)methyl]-phenoxy}acetate

Database IDs

• MDL Number: MFCD00127398
• PubChem SID: 162046029
• PubChem CID: 9581601

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7377771
• LogD (pH = 7.4): 1.7385219
• Log P: 1.7385315
• Molar Refractivity: 69.4747 cm^3
• Polarizability: 26.800783 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53 °C; 51-53°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%