2-Amino-5-chlorobenzophenone CAS#: 719-59-5; 凯望编码 (ChemWhat Code): 1490253
Identification
| 英文名 | 2-Amino-5-chlorobenzophenone |
| IUPAC Name | (2-amino-5-chlorophenyl)-(2-fluorophenyl)methanone |
| 分子结构 |  |
| CAS编号 | 719-59-5 |
| EINECS Number | 211-949-7 |
| MDL Number | MFCD00007839 |
| Beilstein Registry Number | 475640 |
| 别名 | 2-Amino-5-chlorobenzophenone5-chloro-2-aminobenzophenone(2-amino-5-chlorophenyl)(phenyl)methanone |
| 分子式 | C13H10ClNO |
| 分子量 | 231.679 |
| InChI | InChI=1S/C13H10ClNO/c14-10-6-7-12(15)11(8-10)13(16)9-4-2-1-3-5-9/h1-8H,15H2 |
| InChI Key | ZUWXHHBROGLWNH-UHFFFAOYSA-N |
| Canonical SMILES | Nc1ccc(Cl)cc1C(=O)c1ccccc1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN116217475 | Preparation method of polysubstituted quinoline derivative | 2023 |
| CN117229206 | Preparation method for synthesizing polysubstituted 2-quinolinone compound through base catalysis | 2023 |
| US2021/246108 | Method for Producing Alpha-Azidoaniline Derivative or Alpha,AlphaPrime-Diazide Derivative | 2021 |
Physical Data
| Appearance | Yellow needle-like crystalline powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 96 – 98 | |
| 96.2 – 98 | |
| 96 – 97.8 | |
| 97 – 98 |
| Description (Association (MCS)) |
| Further physical properties of the adsorbed molecule |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | chloroform-d1 | |
| Chemical shifts, Spectrum | 13C | chloroform-d1 | 400 |
| Spectrum | 13C | chloroform-d1 |
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands | potassium bromide |
| Mid IR (MIR), Bands | nujol |
| Bands | potassium bromide |
| Bands | KBr |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| electrospray ionisation (ESI), liquid chromatography mass spectrometry (LCMS), spectrum |
| high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), time-of-flight mass spectra (TOFMS), spectrum |
| FAB (Fast atom bombardment), Spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 5-chloro-2-aminobenzophenone With hydrogen; triethylamine; palladium 10% on activated carbon In DMF (N,N-dimethyl-formamide) at 30 – 45℃; under 22502.3 Torr; for 3h; Stage #2: With sodium hydroxide In DMF (N,N-dimethyl-formamide); water; toluene | 94.6% |
| Stage #1: 5-chloro-2-aminobenzophenone With hydrogen; triethylamine; palladium 10% on activated carbon In tetrahydrofuran at 30 – 45℃; under 22502.3 Torr; for 1h; Stage #2: With sodium hydroxide In tetrahydrofuran; water; toluene | 93.9% |
| Stage #1: 5-chloro-2-aminobenzophenone With hydrogen; triethylamine; palladium 10% on activated carbon In 1-methyl-pyrrolidin-2-one at 30 – 45℃; under 22502.3 Torr; for 2h; Stage #2: With sodium hydroxide In 1-methyl-pyrrolidin-2-one; water; toluene | 92.9% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (93.9%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (93.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (92.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 249.672 |
| logP | 3.971 |
| HBA | 2 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 43.09 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Pharmaceutical intermediates This compound is often used as an intermediate in the synthesis of drugs, especially in the development of anti-inflammatory, antibacterial and anticancer drugs. Because it contains amino and keto groups, it can be further chemically modified for the synthesis of biologically active molecules. |
| Reagents in organic synthesis As a key intermediate in organic synthesis, 2-amino-5-chlorobenzophenone can be used to prepare heterocyclic compounds, such as quinazoline, benzimidazole and other compounds. These heterocyclic compounds have important uses in the fields of medicine and materials science, such as as active ingredients or catalysts for drugs. |
| Synthesis of dyes and pigments This compound can also be used in the synthesis of dyes and pigments as a starting material or intermediate to introduce specific dyeing groups to improve the stability and durability of colors. Its chlorinated and amino structures give it good reactivity in dye chemistry. |
| Agrochemicals 2-amino-5-chlorobenzophenone is sometimes also used in the synthesis of pesticides or herbicides as a key active ingredient or intermediate. Its derivatives may have inhibitory effects on specific pests or plant pathogens. |
| Functional materials This compound can also be used in the research and development of functional materials, especially in the field of high-performance coatings and polymer additives, to improve the heat resistance and chemical stability of materials. |
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