4-Hydrazinobenzoic acid CAS#: 619-67-0; 凯望编码 (ChemWhat Code): 25274
Identification
| 英文名 | 4-Hydrazinobenzoic acid |
| IUPAC Name | 4-hydrazinylbenzoic acid |
| 分子结构 |  |
| CAS编号 | 619-67-0 |
| EINECS Number | 210-609-5 |
| MDL Number | MFCD00007581 |
| Beilstein Registry Number | 387378 |
| 别名 | 4-Hydrazinobenzoic acidp-carboxyphenylhydrazine4-hydrazinylbenzoic acid |
| 分子式 | C7H8N2O2 |
| 分子量 | 152.151 |
| InChI | InChI=1S/C7H8N2O2/c8-9-6-3-1-5(2-4-6)7(10)11/h1-4,9H,8H2,(H,10,11) |
| InChI Key | PCNFLKVWBDNNOW-UHFFFAOYSA-N |
| Canonical SMILES | c1cc(ccc1C(=O)O)NN |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| JP2015/67561 | METHOD FOR MANUFACTURING HYDRAZINO ARYL CARBOXYLIC ACID | 2015 |
| EP2682119 | Aromatic N-heterocycle derivatives for use as medicine | 2014 |
| US2006/178527 | Inhibitors of transthyretin amyloid fibril formation | 2006 |
Physical Data
| Appearance | Pale yellow to white powder |
| Solubility | DMSO (Slightly), Methanol (Slightly, Heated) |
| Flash Point | No data available |
| Refractive index | 1.5200 (estimate) |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) | Comment (Melting Point) |
| 220 – 222 | ||
| 243 – 245 | ethanol | im vorgeheizten Block. |
| 223 – 225 | Decomposition. | |
| 220 – 225 | H2O | Decomposition. |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | dimethylsulfoxide-d6 | 600 | |
| Chemical shifts, Spectrum | 13C | dimethylsulfoxide-d6 | 25.74 | 150 |
| Chemical shifts | 1H | dimethylsulfoxide-d6 | 600 | |
| Chemical shifts | 13C | dimethylsulfoxide-d6 | 150 | |
| Spectrum | 1H | CD3OD |
| Description (Mass Spectrometry) |
| high resolution mass spectrometry (HRMS), spectrum |
| high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum |
| high resolution mass spectrometry (HRMS), electron impact (EI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) |
| Spectrum | acetonitrile | |
| Spectrum | acetone, water | |
| Spectrum | ethanol | 220 – 360 nm |
Route of Synthesis (ROS)
| Conditions | Yield |
| Stage #1: 4-amino-benzoic acid With hydrogenchloride; sodium hydroxide; sodium nitrite In water at 0℃; for 0.833333h; Stage #2: With tin(II) chloride dihdyrate In water at 0 – 20℃; | 85.2% |
| Stage #1: 4-amino-benzoic acid With hydrogenchloride; sodium hydroxide; sodium nitrite In water at 0℃; for 0.833333h; Stage #2: With tin(II) chloride dihdyrate In water for 2.5h; | 85.2% |
| Multi-step reaction with 2 steps 1: Diazotization 2: aq.-ethanolic HCl |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H302 (36.96%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (36.96%): 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 (36.96%): Harmful if inhaled [Warning Acute toxicity, inhalation] 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, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 | Under the room temperature and away from light |
| HS Code | No data available |
| Storage | Store in room temperature for long time; in container tightly sealed; Protect from light and wet. |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| 分子量 | 152.153 |
| logP | 0.391 |
| HBA | 4 |
| HBD | 3 |
| Matching Lipinski Rules | 4 |
| Veber rules component | |
| Polar Surface Area (PSA) | 75.35 |
| Rotatable Bond (RotB) | 2 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 4-Hydrazinobenzoic acid CAS#: 619-67-0 used as intermediates in medicine and materials. |
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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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