ethyl 3-(2-bromo-5-fluorophenyl)-3-oxopropanoate

• ChemBase ID: 141610
• Molecular Formular: C11H10BrFO3
• Molecular Mass: 289.0977032
• Monoisotopic Mass: 287.9797344
• SMILES: CCOC(=O)CC(=O)c1cc(ccc1Br)F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)ccc1Br
• InChI: InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)8-5-7(13)3-4-9(8)12/h3-5H,2,6H2,1H3
• InChIKey: CLHWFHWYVGINKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-bromo-5-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: ethyl 3-(2-bromo-5-fluorophenyl)-3-oxopropanoate
• Synonyms: Ethyl (2-bromo-5-fluorobenzoyl)acetate; (2-溴-5-氟苯甲酰基)乙酸乙酯

Database IDs

• CAS Number: 1020058-49-4
• MDL Number: MFCD09991887
• PubChem SID: 162235844
• PubChem CID: 45790369

CALCULATED PROPERTIES

• Acid pKa: 9.112527
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8371725
• LogD (pH = 7.4): 2.8289454
• Log P: 2.8372784
• Molar Refractivity: 60.1618 cm^3
• Polarizability: 23.071976 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-54 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 695742

Packaging
1, 5 g in glass bottle