3,4-DINITROPHENOL CAS#: 577-71-9; 凯望编码 (ChemWhat Code): 796550
Identification
| 英文名 | 3,4-DINITROPHENOL |
| IUPAC Name | pyridin-3-amine |
| 分子结构 |  |
| CAS编号 | 577-71-9 |
| EINECS Number | 209-415-3 |
| MDL Number | MFCD00143065 |
| Beilstein Registry Number | 1969398 |
| 别名 | 3,4-dinitophenol3,4-dinitrophenol |
| 分子式 | C6H4N2O5 |
| 分子量 | 184.106 |
| InChI | InChI=1S/C6H4N2O5/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3,9H |
| InChI Key | AKLOLDQYWQAREW-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(c(cc1O)[N+](=O)[O-])[N+](=O)[O-] |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| US5350677 | Method of assaying phosphatase with 3,4-dinitrophenylphosphate | 1994 |
Physical Data
| Appearance | Yellow to pale yellow solid |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 137 – 138 | H2O, ethanol |
| 138 | |
| 134.5 | |
| 136 | benzene |
| 134.5 – 135.5 |
| Density, g·cm-3 |
| 1.672 |
| Description (Association (MCS)) | Solvent (Association (MCS)) | Temperature (Association (MCS)), °C | Partner (Association (MCS)) |
| Stability constant of the complex with … | chlorobenzene | 24.9 | triethylbenzylammonium 2,4-dinitrophenoxide |
| IR spectrum of the complex | acetonitrile | ||
| Spectrum of the complex | CHCl3, acetonitrile | 25 | TMAO |
| Stability constant of the complex with … | methanol | 24.9 | diphenylguanidine |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C |
| Chemical shifts | 13C | CDCl3 | 20 |
| Spectrum | 1H | ||
| Spin-spin coupling constants |
| Description (IR Spectroscopy) | Comment (IR Spectroscopy) |
| Spectrum | 300 – 100 cm**(-1) |
| Spectrum |
| Description (Mass Spectrometry) | Comment (Mass Spectrometry) |
| spectrum | |
| laser desorption | |
| negative ion spectroscopy |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) |
| Absorption maxima | |
| Spectrum | aq. NaOH |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sodium tetrahydroborate; nickel(II) chloride hexahydrate In water; acetonitrile at 20℃; for 0.333333h; | 96% |
| Stage #1: 3,4-dinitophenol In water; acetonitrile at 20℃; for 0.0833333h; Stage #2: With sodium tetrahydroborate In water; acetonitrile at 20℃; for 1h; | 90% |
| With sodium tetrahydroborate; water at 20℃; for 2.25h; | 80% |
Safety and Hazards
| Pictogram(s) |    |
| Signal | Danger |
| GHS Hazard Statements | H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H373 (100%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure] H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P260, P261, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | 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 | 184.108 |
| logP | 1.4 |
| HBA | 0 |
| HBD | 1 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 111.87 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 3,4-DINITROPHENOL CAS#: 577-71-9 used as organic chemical raw materials |
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