Aniline sulfate CAS#: 542-16-5; ChemWhat Code: 68010
Identification
| Product Name | Aniline sulfate |
| IUPAC Name | aniline;sulfuric acid |
| Molecular Structure |  |
| CAS Registry Number | 542-16-5 |
| EINECS Number | No data available |
| MDL Number | MFCD00013110 |
| Beilstein Registry Number | No data available |
| Synonyms | dianilunium sulphatedianilinium sulfateanilinium sulfateaniline sulfateanilin sulfateaniline; sulfateAnilin; Sulfat;542-16-5 |
| Molecular Formula | C6H9NSO4 |
| Molecular Weight | 191.21 |
| InChI | InChI=1S/2C6H7N.H2O4S/c27-6-4-2-1-3-5-6;1-5(2,3)4/h21-5H,7H2;(H2,1,2,3,4) |
| InChI Key | FUKMEFZGEMVGLD-UHFFFAOYSA-N |
| Canonical SMILES | c1ccc(cc1)N.c1ccc(cc1)N.OS(=O)(=O)O |
| Patent Information |
| No data available |
Physical Data
| Appearance | White powder |
| Solubility | Water Soluble |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) | Comment (Melting Point) |
| 175.84 | ||
| 278 | H2O | Decomposition |
| 275 – 280 | ||
| ethanol |
| Boiling Point, °C |
| 251 |
| 250 – 252 |
| Density, g·cm-3 | Reference Temperature, °C |
| 1.377 | 4 |
| Solubility, g·l-1 | Temperature (Solubility (MCS)), °C | Solvent (Solubility (MCS)) | Comment (Solubility (MCS)) |
| 57.946 | 18 | H2O | |
| 14 | H2O | 100 g solvent dissolves. 5 g Substance. |
Spectra
| Description (IR Spectroscopy) | Solvent (IR Spectroscopy) | Temperature (IR Spectroscopy), °C |
| Intensity of IR bands, Bands | potassium bromide | |
| Mid IR (MIR), Bands, Spectrum | nujol, potassium bromide | -118.16 |
| Bands | KBr |
| Description (Mass Spectrometry) |
| electron impact (EI), spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm |
| Absorption maxima | H2O | 208, 230, 281 |
| Absorption maxima | H2O | 207.9, 230, 281 |
| Absorption maxima | aq. ethanol | 235, 285 |
| Description (Raman Spectroscopy) |
| Raman |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sulfur dioxide; water; oxygen at 20℃; pH=< 1; | 93.6% |
| With sulfuric acid Ambient temperature; | |
| With sulfuric acid In sulfuric acid at 100 – 110℃; for 0.5h; | |
| With sulfuric acid at 20℃; Condensation; | |
| With sulfuric acid In water |
Safety and Hazards
| Pictogram(s) |      |
| Signal | Danger |
| GHS Hazard Statements | H301+H311+H331 (90.48%): 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] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation] H341 (100%): Suspected of causing genetic defects [Warning Germ cell mutagenicity] H351 (100%): Suspected of causing cancer [Warning Carcinogenicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (90.48%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P201, P202, P260, P261, P264, P270, P271, P272, P273, P280, P281, P301+P310, P302+P352, P304+P340, P305+P351+P338, P308+P313, P310, P311, P312, P314, P321, P322, P330, P333+P313, P361, P363, P391, P403+P233, P405, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) For more detailed information, please visit ECHA C&L website |
| Source: European Chemicals Agency (ECHA) License Note: Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: “Source: European Chemicals Agency, http://echa.europa.eu/”. Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page. License URL: https://echa.europa.eu/web/guest/legal-notice Record Name: (1-Cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylamino-morpholino-carbenium hexafluorophosphate URL: https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/213446 Description: The information provided here is aggregated from the “Notified classification and labelling” from ECHA’s C&L Inventory. Read more: https://echa.europa.eu/information-on-chemicals/cl-inventory-database |
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 | |
| Molecular Weight | 284.336 |
| HBA | 5 |
| HBD | 3 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 109 |
| Rotatable Bond (RotB) | 0 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Aniline sulfate CAS#: 542-16-5 used as the intermediates of Pharmaceuticals. |
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