ethyl 2-(4-bromo-2-fluorophenoxy)acetate

• ChemBase ID: 265304
• Molecular Formular: C10H10BrFO3
• Molecular Mass: 277.0870032
• Monoisotopic Mass: 275.9797344
• SMILES: c1(cc(ccc1OCC(=O)OCC)Br)F
• Canonical SMILES: CCOC(=O)COc1ccc(cc1F)Br
• InChI: InChI=1S/C10H10BrFO3/c1-2-14-10(13)6-15-9-4-3-7(11)5-8(9)12/h3-5H,2,6H2,1H3
• InChIKey: XITJRVRFUOHXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-2-fluorophenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-bromo-2-fluorophenoxy)acetate
• Synonyms: ethyl 2-(4-bromo-2-fluorophenoxy)acetate

Database IDs

• MDL Number: MFCD11174617
• PubChem SID: 164321214
• PubChem CID: 28829492

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7077143
• LogD (pH = 7.4): 2.7077143
• Log P: 2.7077143
• Molar Refractivity: 55.9627 cm^3
• Polarizability: 21.868618 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30 - 32°C
• Hydrophobicity(logP): 3.203

Product Information

• Purity: 95%