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

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

Identification

英文名1-(3-fluoro-4-nitrophenyl)ethanone
IUPAC Name1-(3-fluoro-4-nitrophenyl)ethanone  
分子结构
CAS编号 72802-25-6
EINECS Number
MDL NumberMFCD13194365
Beilstein Registry Number
别名1-(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
分子式C8H6FNO3
分子量183.14
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
分子量
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.

试剂采购

没有试剂厂商? 向凯望发送快速询价
想要被列为试剂厂商? (付费服务) 点击这里联系凯望

认证生产商

Caming Pharmaceutical Ltdhttp://www.caming.com/
想要被列为认证生产商 (需要通过认证)? 请下载并填写 这份表格并发邮件到approved-manufacturers@chemwhat.com

其他供应商

Watson International Limited 访问Watson官网

如需其他帮助，请联系我们

联系我们获取其它信息或服务 点击这里联系凯望