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

• ChemBase ID: 141312
• Molecular Formular: C11H10BrFO3
• Molecular Mass: 289.0977032
• Monoisotopic Mass: 287.9797344
• SMILES: CCOC(=O)CC(=O)c1cc(cc(c1)Br)F
• Canonical SMILES: CCOC(=O)CC(=O)c1cc(F)cc(c1)Br
• InChI: InChI=1S/C11H10BrFO3/c1-2-16-11(15)6-10(14)7-3-8(12)5-9(13)4-7/h3-5H,2,6H2,1H3
• InChIKey: MDZMKRYNAOMODM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1020058-44-9
• MDL Number: MFCD09991882
• PubChem SID: 162235546
• PubChem CID: 45790367

CALCULATED PROPERTIES

• Acid pKa: 10.17208
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.837269
• LogD (pH = 7.4): 2.8365455
• Log P: 2.8372784
• Molar Refractivity: 60.1618 cm^3
• Polarizability: 23.069653 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.465 g/mL at 25 °C
• Refractive Index: n20/D 1.549

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H10BrFO3

DETAILS

Sigma Aldrich - 695777

Packaging
1, 5 g in glass bottle