methyl 2-(2-bromo-4-fluorophenoxy)propanoate

• ChemBase ID: 271159
• Molecular Formular: C10H10BrFO3
• Molecular Mass: 277.0870032
• Monoisotopic Mass: 275.9797344
• SMILES: O(c1c(cc(cc1)F)Br)C(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1Br)F)C
• InChI: InChI=1S/C10H10BrFO3/c1-6(10(13)14-2)15-9-4-3-7(12)5-8(9)11/h3-6H,1-2H3
• InChIKey: XEVOILWRTAIJHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(2-bromo-4-fluorophenoxy)propanoate
• IUPAC Traditional name: methyl 2-(2-bromo-4-fluorophenoxy)propanoate
• Synonyms: methyl 2-(2-bromo-4-fluorophenoxy)propanoate

Database IDs

• MDL Number: MFCD16040514
• PubChem SID: 164327069
• PubChem CID: 50989097

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9196708
• LogD (pH = 7.4): 2.9196708
• Log P: 2.9196708
• Molar Refractivity: 55.708 cm^3
• Polarizability: 21.874931 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 2.953

Product Information

• Purity: 95%