ethyl 2-(2,4-difluoro-5-nitrophenoxy)acetate

• ChemBase ID: 42890
• Molecular Formular: C10H9F2NO5
• Molecular Mass: 261.1789664
• Monoisotopic Mass: 261.04487883
• SMILES: c1c(c(cc(c1F)[N+](=O)[O-])OCC(=O)OCC)F
• Canonical SMILES: [O-][N+](=O)c1cc(OCC(=O)OCC)c(cc1F)F
• InChI: InChI=1S/C10H9F2NO5/c1-2-17-10(14)5-18-9-4-8(13(15)16)6(11)3-7(9)12/h3-4H,2,5H2,1H3
• InChIKey: UOVQPWRQZSZGDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-difluoro-5-nitrophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(2,4-difluoro-5-nitrophenoxy)acetate
• Synonyms: Ethyl 2-(2,4-difluoro-5-nitrophenoxy)acetate

Database IDs

• MDL Number: MFCD09972214
• PubChem SID: 162047653
• PubChem CID: 18695403

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.021648
• LogD (pH = 7.4): 2.021648
• Log P: 2.021648
• Molar Refractivity: 55.881 cm^3
• Polarizability: 20.782114 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49 °C; 47-49°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%