methyl 3-(4-fluorophenyl)-3-oxopropanoate

• ChemBase ID: 98605
• Molecular Formular: C10H9FO3
• Molecular Mass: 196.1750632
• Monoisotopic Mass: 196.05357237
• SMILES: O(C(=O)CC(=O)c1ccc(cc1)F)C
• Canonical SMILES: COC(=O)CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
• InChIKey: HGLVYXXPRSNKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-fluorophenyl)-3-oxopropanoate
• IUPAC Traditional name: methyl 3-(4-fluorophenyl)-3-oxopropanoate
• Synonyms: 4-Fluorobenzoylacetic acid methyl ester; Methyl 3-(4-fluorophenyl)-3-oxopropionate; Methyl 4-fluorobenzoylacetate; Methyl 4-fluorobenzoylacetate; Methyl 3-(4-fluorophenyl)-3-oxopropanoate 98+%; 4-氟苯乙酸甲酯; 3-(4-氟苯基)-3-氧丙酸甲酯; 4-氟苯甲酰乙酸甲酯

Database IDs

• CAS Number: 63131-29-3
• EC Number: 263-889-6
• MDL Number: MFCD00000355
• Beilstein Number: 3050469
• PubChem SID: 24852767; 162085001
• PubChem CID: 579425

CALCULATED PROPERTIES

• Acid pKa: 10.747591
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7117153
• LogD (pH = 7.4): 1.7115228
• Log P: 1.7117177
• Molar Refractivity: 47.7904 cm^3
• Polarizability: 18.257805 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 91°C/5mm; 91°C/5mm
• Flash Point: >110°C(230°F); 110 °C; 110°C; 230 °F
• Density: 1.228; 1.228 g/mL at 25 °C(lit.); 1.243
• Refractive Index: 1.5210; n20/D 1.521(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95%
• Linear Formula: FC6H4COCH2CO2CH3

DETAILS

Sigma Aldrich - 213063

Packaging
10 g in glass bottle