1-(3-fluoro-4-nitrophenyl)ethanone CAS#: 72802-25-6; ChemWhat Code: 1411327

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name1-(3-fluoro-4-nitrophenyl)ethanone
IUPAC Name1-(3-fluoro-4-nitrophenyl)ethanone  
Molecular Structure
CAS Registry Number 72802-25-6
EINECS Number
MDL NumberMFCD13194365
Beilstein Registry Number
Synonyms1-(3-Fluoro-4-nitrophenyl)ethanone
72802-25-6
1-(3-Fluoro-4-nitrophenyl)ethan-1-one
1-(3-Fluoro-4-nitro-phenyl)-ethanone
MFCD13194365
SCHEMBL11248434
DTXSID00608606
ZINC80815645
AKOS016008225
SB38480
AS-49951
SY129721
CS-0103300
O10276
EN300-1828543
3 inverted exclamation mark -Fluoro-4 inverted exclamation mark -nitroacetophenone
Molecular FormulaC8H6FNO3
Molecular Weight183.14
InChIInChI=1S/C8H6FNO3/c1-5(11)6-2-3-8(10(12)13)7(9)4-6/h2-4H,1H3  
InChI KeyUHAATBAYLFRWMR-UHFFFAOYSA-N  
Canonical SMILESCC(=O)C1=CC(=C(C=C1)[N+](=O)[O-])F  

Physical Data

Appearancepale yellow solid

Spectra

1-(3-fluoro-4-nitrophenyl)ethanone CAS#: 72802-25-6 HNMR

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 1-(3-fluoro-4-nitrophenyl)ethanone CAS-72802-25-6

ConditionsYield
With methanol; sodium tetrahydroborate at 0℃; for 1h;99%
With sodium tetrahydroborate In methanol at 20℃; for 1h;99%
With methanol; sodium tetrahydroborate at -10 – 0℃; for 0.333333h; Concentration; Reflux;75%
With methanol; sodium tetrahydroborate at -10 – 0℃; for 0.333333h;75%
Experimental Procedure
1.b Synthesis of Compound 4
To a mixture of Compound 3 (1.9 g, 10.4 mmol) in MeOH (20 mL) at -10 C was added NaBH4(418 mg, 11 mmol) in portions. The mixture was stirred between -10 C to 0 C for 20 minutes, diluted with EtOAc (300 mL), washed with sat. NH4Cl aqueous solution, brine, dried (Na2SO4). Filtered and concentrated under reduced pressure. The residue was purified via FCC (silica gel, EtOAc/Hexane) to afford Compound 4 as a light yellow oil (1.44g, 75% yield).[0065]1H NMR (CDCl3, 400 MHz) δ: 8.06 (t, J = 8.4 Hz, 1H), 7.35 (d, J = 11.6 Hz, 1H), 7.30 (d, J = 11.6 Hz, 1H), 5.01-4.99 (m, 1H), 1.52 (d, J = 6.4 Hz, 3H) ppm.

Safety and Hazards

No data available

Other Data

Druglikeness
Lipinski rules component
Molecular Weight
183.139
logP1.952
HBA1
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)62.89
Rotatable Bond (RotB)2
Matching Veber Rules2
Bioactivity
Quantitative Results
Toxicity/Safety Pharmacology
Quantitative Results
Use Pattern
1-(3-fluoro-4-nitrophenyl)ethanone CAS#: 72802-25-6 is used as a pharmaceutical intermediate.

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Caming Pharmaceutical Ltdhttp://www.caming.com/
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