HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Nitrohippuric acid
NSC33334 · NSC 33334 · SBB004564 · ST5308390 · CCRIS 6077 · BRN 1125394 · TLC0873-0006 · Oprea1_067067
Identifiers & Physical Properties
| CAS No. | 2645-07-0 |
|---|---|
| Molecular formula | C9H8N2O5 |
| Average molar mass | 224.17 g/mol |
| Monoisotopic mass | 224.04332136 g/mol |
| SMILES | O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | XCMUCRMMVDSVEL-UHFFFAOYSA-N |
| PubChem CID | 17549 |
| ChEMBL | CHEMBL8682 |
| EC No. | 220-156-5 |
| DTXSID | DTXSID8025759 |
Chemical & Physical Properties
| XLogP | -0.4 |
|---|---|
| Topological polar surface area | 112 |
| Hydrogen bond donors | 2 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 3 |
| Heavy atoms | 16 |
| Formal charge | 0 |
| Complexity | 291 |
| Solubility | 1 to 5 mg/mL at 72 °F (NTP, 1992) |
| Melting point | 268 to 271 °F (NTP, 1992)131-133 °C(lit.) |
| Physical Description | 4-nitrohippuric acid is a yellow powder. (NTP, 1992) |
| Boiling point | 365.56°C (rough estimate) |
| Density | 1.4656 (rough estimate) |
| Refractive index | 1.5570 (estimate) |
| Storage conditions | Storage temp. 2-8°C |
| pKa (acidity coefficient) | 3.31±0.10(Predicted) |
| Physical state | Solid |
| Color | White to off-white |
| InChI | InChI=1S/C9H8N2O5/c12-8(13)5-10-9(14)6-1-3-7(4-2-6)11(15)16/h1-4H,5H2,(H,10,14)(H,12,13) |
| InChIKey | XCMUCRMMVDSVEL-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CNC(=O)C1=CC=C([N+]([O-])=O)C=C1 |
| CAS DataBase Reference | 2645-07-0(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | 9HIU46T98M |
| EPA Substance Registry System | Glycine, N-(4-nitrobenzoyl)- (2645-07-0) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
| Safety statements (S) | 24/25 |
| Water hazard class (WGK) | 3 |
| RTECS number | MC0785000 |
| Customs code | 29242990 |
Safety & Regulations
| Fire hazards | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
|---|---|
| Reactive group | Acids, Carboxylic |
| Reactivity Profile | A nitrated amide and organic acid. Acts as a weak acid in aqueous solution. Organic amides/imides react with azo and diazo compounds to generate toxic gases. Flammable gases are formed by the reaction of organic amides/imides with strong reducing agents. Amides are very weak bases (weaker than water). Imides are less basic yet and in fact react with strong bases to form salts. That is, they can react as acids. Mixing amides with dehydrating agents such as P2O5 or SOCl2 generates the corresponding nitrile. The combustion of these compounds generates mixed oxides of nitrogen (NOx). |
| Air and Water Reactions | Slightly soluble in water. |
| Fire fighting | Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992) |
| First aid | EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. |
| Nonfire spill response | SMALL SPILLS AND LEAKAGE: Should a spill occur while you are handling this chemical, FIRST REMOVE ALL SOURCES OF IGNITION, then you should dampen the solid spill material with 60-70% ethanol and transfer the dampened material to a suitable container. Use absorbent paper dampened with 60-70% ethanol to pick up any remaining material. Seal the absorbent paper, and any of your clothes, which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned. |
| Personal Protective Equipment (PPE) | RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992) |
| Water hazard class (WGK) | 3 |
| RTECS number | MC0785000 |
| Customs code | 29242990 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Safety statements (S) | 24/25 |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P280-P301+P312-P302+P352-P305+P351+P338 |
Applications & Uses
General Description
Yellow powder.