ethyl 2-(4-bromo-3-fluorophenyl)acetate

• ChemBase ID: 242515
• Molecular Formular: C10H10BrFO2
• Molecular Mass: 261.0876032
• Monoisotopic Mass: 259.98481978
• SMILES: c1(c(ccc(c1)CC(=O)OCC)Br)F
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1)F)Br
• InChI: InChI=1S/C10H10BrFO2/c1-2-14-10(13)6-7-3-4-8(11)9(12)5-7/h3-5H,2,6H2,1H3
• InChIKey: YZJBHWNZBXGCQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-bromo-3-fluorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-bromo-3-fluorophenyl)acetate
• Synonyms: ethyl 2-(4-bromo-3-fluorophenyl)acetate

Database IDs

• MDL Number: MFCD19105270
• PubChem SID: 164298425
• PubChem CID: 71757032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0251508
• LogD (pH = 7.4): 3.0251508
• Log P: 3.0251508
• Molar Refractivity: 54.7225 cm^3
• Polarizability: 21.103052 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.355

Product Information

• Purity: 95%