1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL CAS#: 756520-66-8; 凯望编码 (ChemWhat Code): 1163126
Identification
| 英文名 | 1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL |
| IUPAC Name | 1-(2,6-dichloro-3-fluorophenyl)ethanol |
| 分子结构 |  |
| CAS编号 | 756520-66-8 |
| EINECS Number | No data available |
| MDL Number | MFCD08443334 |
| Beilstein Registry Number | No data available |
| 别名 | 1-(2,6-dichloro-3-fluorophenyl)ethanol(S)-1-[2,6,-dichloro-3-fluorophenyl]-ethanol1-(2,6-dichloro-3-fluorophenyl)ethan-1-ol1-(2,6-dichloro-3-fluorobenzene)ethanol1-(3-fluoro-2,6-dichlorophenyl)ethanol1-(2,6-dichloro-3-fluoro-phenyl)-ethanol1-(2,6-dichloro-3-fluorophenyl)-ethanol |
| 分子式 | C8H7Cl2FO |
| 分子量 | 209.045 |
| InChI | InChI=1S/C8H7Cl2FO/c1-4(12)7-5(9)2-3-6(11)8(7)10/h2-4,12H,1H3 |
| InChI Key | JAOYKRSASYNDGH-UHFFFAOYSA-N |
| Canonical SMILES | CC(c1c(ccc(c1Cl)F)Cl)O |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN105237346 | Preferential crystallization preparation method of chiral alpha-phenylethyl alcohol | 2016 |
| US8512973 | Methods of using engineered ketoreductase polypeptides for the stereoselective reduction of acetophenones | 2013 |
| EP2764866 | Inhibitors of nedd8-activating enzyme | 2014 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts | 1H | chloroform-d1 | 300 |
| Chemical shifts | 13C | chloroform-d1 | 101 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 |
| Description (Mass Spectrometry) |
| LCMS (Liquid chromatography mass spectrometry) |
| CI (Chemical ionization) |
Route of Synthesis (ROS)
| Conditions | Yield |
| With bromine; triphenylphosphine In dichloromethane at 0℃; for 0.5h; | 95% |
| With hydrogen bromide In ethanol for 3h; Reflux; | 80% |
| With dibromotriphenylphosphorane In dichloromethane at 20℃; for 16h; Inert atmosphere; | 78% |
| With phosphorus tribromide In dichloromethane at 20℃; for 2h; | 35% |
| With phosphorus tribromide In dichloromethane; water at 20℃; for 2h; Cooling with ice; | 2.1g |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, 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 | 209.047 |
| logP | 3.142 |
| HBA | 1 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 20.23 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 1-(2,6-DICHLORO-3-FLUOROPHENYL)ETHANOL CAS#: 756520-66-8 used as the intermediate of Crizotinib. |
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认证生产商 | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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其他供应商 | |
| Watson International Limited | 访问Watson官网 |
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