ethyl 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoate

• ChemBase ID: 118869
• Molecular Formular: C12H13BrF2O3
• Molecular Mass: 323.1306264
• Monoisotopic Mass: 322.00161272
• SMILES: c1(c(cc(cc1)Br)CCC(=O)OCC)OC(F)F
• Canonical SMILES: CCOC(=O)CCc1cc(Br)ccc1OC(F)F
• InChI: InChI=1S/C12H13BrF2O3/c1-2-17-11(16)6-3-8-7-9(13)4-5-10(8)18-12(14)15/h4-5,7,12H,2-3,6H2,1H3
• InChIKey: RVRFEZCHTGNTFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoate
• IUPAC Traditional name: ethyl 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoate
• Synonyms: ethyl 3-[5-bromo-2-(difluoromethoxy)phenyl]propanoate

Database IDs

• MDL Number: MFCD09028856
• PubChem SID: 162099241
• PubChem CID: 45505688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0961046
• LogD (pH = 7.4): 4.0961046
• Log P: 4.0961046
• Molar Refractivity: 65.5792 cm^3
• Polarizability: 25.385132 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.76692

Product Information

• Purity: 95+%