methyl 2-bromo-2-(4-fluorophenyl)acetate

• ChemBase ID: 252319
• Molecular Formular: C9H8BrFO2
• Molecular Mass: 247.0610232
• Monoisotopic Mass: 245.96916972
• SMILES: C(=O)(C(c1ccc(cc1)F)Br)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)F)Br
• InChI: InChI=1S/C9H8BrFO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,1H3
• InChIKey: ZDQQNZRQRARBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-bromo-2-(4-fluorophenyl)acetate
• IUPAC Traditional name: methyl 2-bromo-2-(4-fluorophenyl)acetate
• Synonyms: methyl bromo(4-fluorophenyl)acetate

Database IDs

• MDL Number: MFCD08444284
• PubChem SID: 164308229
• PubChem CID: 12717580

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7245188
• LogD (pH = 7.4): 2.7245188
• Log P: 2.7245188
• Molar Refractivity: 49.7238 cm^3
• Polarizability: 19.221004 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.496

Product Information

• Purity: 95%