2-CYANO-5-FLUOROBENZYL BROMIDE CAS#: 421552-12-7; 凯望编码 (ChemWhat Code): 17066
Identification
| 英文名 | 2-CYANO-5-FLUOROBENZYL BROMIDE |
| IUPAC Name | 2-(bromomethyl)-4-fluorobenzonitrile |
| 分子结构 |  |
| CAS编号 | 421552-12-7 |
| EINECS Number | No data available |
| MDL Number | MFCD08059542 |
| Beilstein Registry Number | No data available |
| 别名 | 2-(bromomethyl)-4-fluorobenzonitrile, 2-(bromomethyl)-4-flurobenzonitrile, 2-bromomethyl-4-fluorobenzonitrile, 2-cyano-5-fluorobenzyl bromide, 5-fluoro-2-cyanobenzyl bromide, 2-cyno-5-fluorobenzyl bromide, 2-bromomethyl-4-fluoro-benzonitrile |
| 分子式 | C8H5BrFN |
| 分子量 | 214.034 |
| InChI | InChI=1S/C8H5BrFN/c9-4-7-3-8(10)2-1-6(7)5-11/h1-3H,4H2 |
| InChI Key | CHCAGFNTASDQFX-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(c(cc1F)CBr)C#N |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN106608853 | Dipeptidyl peptidase IV inhibitors (by machine translation) | 2017 |
| EP2682110 | AMINATED TABLET AND MANUFACTURING METHOD THEREFOR | 2014 |
| US2009/275750 | DIPEPTIDYL PEPTIDASE INHIBITORS | 2009 |
Physical Data
| Appearance | Off-white to light brown powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | Lachrymatory |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Frequency (NMR Spectroscopy), MHz | Original Text (NMR Spectroscopy) |
| Chemical shifts | 1H | chloroform-d1 | 500 | |
| Chemical shifts | 13C | chloroform-d1 | 75 | |
| Chemical shifts | 1H | chloroform-d1 | 400 | |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 400 | |
| 1H | dimethylsulfoxide-d6 | 400 | 1H NMR (400 MHz, DMSO-dβ) δ ppm 4.79 (s, 2 H), 7.44 (dt, J=8.59, 2.69 Hz, 1 H), 7.68 (dd, J=9.53, 2.55 Hz, 1 H), 8.01 (dd, J=8.59, 5.64 Hz, 1 H). |
| Description (IR Spectroscopy) |
| ATR (attenuated total reflectance), Bands |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), electron impact (EI), spectrum |
Route of Synthesis (ROS)
| Conditions | Yield |
| With potassium carbonate In acetone at 20℃; | 85% |
| With potassium carbonate In acetone at 20℃; | 85% |
| With potassium carbonate at 20℃; |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
| Precautionary Statement Codes | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, 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 | 214.037 |
| logP | 2.707 |
| HBA | 1 |
| HBD | 0 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 23.79 |
| Rotatable Bond (RotB) | 1 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 2-CYANO-5-FLUOROBENZYL BROMIDE CAS#: 421552-12-7 is used as an intermediate of medicine (such as troxagliptin). |
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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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