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

• ChemBase ID: 142773
• Molecular Formular: C11H10BrFO3
• Molecular Mass: 289.0977032
• Monoisotopic Mass: 287.9797344
• SMILES: CCOC(=O)CC(=O)c1ccc(cc1F)Br
• Canonical SMILES: CCOC(=O)CC(=O)c1ccc(cc1F)Br
• InChI: InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-4-3-7(12)5-9(8)13/h3-5H,2,6H2,1H3
• InChIKey: GVLMOVPIFSXARB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(4-bromo-2-fluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl (4-bromo-2-fluorobenzoyl)acetate; (4-溴-2-氟苯甲酰基)乙酸乙酯

Database IDs

• MDL Number: MFCD09991885
• PubChem SID: 162236999
• PubChem CID: 21265618

CALCULATED PROPERTIES

• Acid pKa: 9.730023
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8372529
• LogD (pH = 7.4): 2.8352532
• Log P: 2.8372784
• Molar Refractivity: 60.1618 cm^3
• Polarizability: 23.070774 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-44 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10BrFO3

DETAILS

Sigma Aldrich - 695769

Packaging
1, 5 g in glass bottle