99-99-0
4-Nitrotoluene
CAS: 99-99-0
Molecular Formula: C7H7NO2
99-99-0 - Names and Identifiers
| Name | 4-Nitrotoluene |
| Synonyms | PNT nci9579 NCI-C60537 nitrotoluenos p-Nitrotoluene 4-Nitrotoluene p-nitro-toluen para-nitrotoluol Para-Nitrotoluene Toluene, p-nitro- p-Methylnitrobenzene 1-Methyl-4-nitrobenzene Melting point standard 4-nitrotoluene |
| CAS | 99-99-0 |
| EINECS | 202-808-0 |
| InChIKey | ZPTVNYMJQHSSEA-UHFFFAOYSA-N |
99-99-0 - Physico-chemical Properties
| Molecular Formula | C7H7NO2 |
| Molar Mass | 137.14 |
| Density | 1.392 g/mL at 25 °C (lit.) |
| Melting Point | 52-54 °C (lit.) |
| Boling Point | 238 °C (lit.) |
| Flash Point | 223°F |
| Water Solubility | 0.35 g/L (20 ºC) |
| Solubility | 0.26g/l |
| Vapor Presure | 5 mm Hg ( 85 °C) |
| Vapor Density | 4.7 (vs air) |
| Appearance | Crystalline Solid |
| Specific Gravity | 1.392 |
| Color | Yellow |
| Exposure Limit | NIOSH REL: TWA 2 ppm (11 mg/m3), IDLH 200 ppm; OSHA PEL: TWA 5ppm (30 mg/m3); ACGIH TLV: TWA 2 ppm (adopted). |
| Merck | 14,6650 |
| BRN | 1906911 |
| pKa | 11.27 (Perrin, 1972) |
| Storage Condition | 2-8°C |
| Stability | Stability May be shock sensitive. Incompatible with sulfuric acid, strong bases, reducing agents, strong oxidizing agents. |
| Explosive Limit | 1.6%(V) |
| Refractive Index | 1.5382 |
| Physical and Chemical Properties | character Yellow orthorhombic six-plane crystal. |
| Use | Used as pesticides, dyes, coatings, pharmaceuticals and other intermediates |
99-99-0 - Risk and Safety
| Risk Codes | R23/24/25 - Toxic by inhalation, in contact with skin and if swallowed. R33 - Danger of cumulative effects R51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. R36/37/38 - Irritating to eyes, respiratory system and skin. R11 - Highly Flammable R36 - Irritating to the eyes R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S28 - After contact with skin, wash immediately with plenty of soap-suds. S37 - Wear suitable gloves. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. S28A - S27 - Take off immediately all contaminated clothing. S16 - Keep away from sources of ignition. S36/37 - Wear suitable protective clothing and gloves. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. |
| UN IDs | UN 3446 6.1/PG 2 |
| WGK Germany | 2 |
| RTECS | XT3325000 |
| TSCA | Yes |
| HS Code | 29042000 |
| Hazard Class | 6.1 |
| Packing Group | II |
| Toxicity | LD50 orally in Rabbit: 1960 mg/kg LD50 dermal Rat > 16000 mg/kg |
99-99-0 - Nature
Open Data Verified Data
yellow orthorhombic six-plane crystal. The relative density was 1. 1038. Melting point 51.7 °c. Boiling point 238.5 °c. Refractive index 5382. Flash point 106 °c. Flammable. Insoluble in water, soluble in ethanol, ether and benzene.
Last Update：2024-01-02 23:10:35
99-99-0 - Preparation Method
Open Data Verified Data
toluene was nitrated with mixed acid and crystallized by distillation (see O-nitrotoluene for details).
Last Update：2022-01-01 10:44:33
99-99-0 - Use
Open Data Verified Data
mainly used in the manufacture of p-toluidine, toluene diisocyanate. It is also used as dye intermediates and intermediates for pesticides, pharmaceuticals, plastics and synthetic fiber auxiliaries.
Last Update：2022-01-01 10:44:33
99-99-0 - Safety
Open Data Verified Data
- This product is toxic. Can be rapidly absorbed through the skin. Inhalation of its vapor can be toxic. The harm to human body is similar to that of nitrobenzene. Can cause anemia, but weaker than nitrobenzene. Of the three isomers, P-nitrotoluene is the least toxic. The maximum allowable concentration of nitrotoluene in the air of the workplace is 5 x 10 -6. Production equipment should be sealed to prevent run, run, drop, leakage. The room should be well ventilated. Operators should wear protective equipment to avoid direct contact with it. Drinking alcohol is strictly prohibited before and after work.
- shall be packed in iron drum with a net weight of 200-250 per drum, or be shipped by a truck truck with steam insulation. Fire and moisture shall be prevented during storage. According to the provisions of the storage and transportation of toxic chemicals.
Last Update：2022-01-01 10:44:34
99-99-0 - Reference Information
| Henry's Law Constant | 5.64 at 25 °C (thermodynamic method-GC/UV spectrophotometry, Altschuh et al., 1999) |
| LogP | 2.37 at 25℃ |
| (IARC) carcinogen classification | 3 (Vol. 65) 1996 |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Use | p-nitrotoluene (PNT), also known as p-nitrotoluene, or 4-nitrotoluene. It is a light yellow substance that can form diamond-shaped crystals and has a somewhat pleasant, characteristic bitter almond odor. It is practically insoluble in water. P-nitrotoluene is mainly used for the production of DSD acid, whitening agent, also used as dye, pesticide, medicine, synthetic fiber intermediate, can also be used as a tracer for explosive detection. p-nitrotoluene is used in the manufacture of p-toluidine, toluene diisocyanate, etc., and is also used as an intermediate for pesticides, dyes, pharmaceuticals, plastics and synthetic fiber auxiliaries, it is also an important chemical raw material, which can produce P-toluidine, P-nitrobenzoic acid, P-nitrotoluene sulfonic acid, 2-chloro-4-nitrotoluene, 2-nitro-4-methylaniline, dinitrotoluene, etc, it is also an intermediate for pharmaceuticals and dyes. mainly used in the manufacture of p-toluidine, toluene diisocyanate, P-toluidine, P-nitrobenzoic acid, P-nitrotoluene-2-sulfonic acid, 2-nitro-p-toluidine, 3-chloro-4-nitrotoluene, dinitrotoluene, etc, it is also used as dye intermediates and intermediates for pesticides, pharmaceuticals, plastics and synthetic fiber auxiliaries. used as pesticide, dye, coating, pharmaceutical and other intermediates |
| preparation | p-nitrotoluene is an important organic intermediate in medicine, dye and other industries, which often uses concentrated nitric acid as nitrating agent, concentrated sulfuric acid as a catalyst, prepared by the nitration reaction of toluene. A new experimental method for the preparation of p-nitrotoluene is: fuming nitric acid as nitrating agent, solid NaHSO as catalyst (can be recycled), in CCl4 solution, acetic anhydride (with dehydration) was added and reacted at 45 °c for 1H. After completion of the reaction, the reaction mixture was filtered, and the filtrate was washed with 5% NaHCO3, the solution and water to neutral, and then separated and purified to obtain p-nitrotoluene. |
| production method | toluene is nitrated with a mixed acid, and p-nitrotoluene is obtained by separation, and O-nitrotoluene is simultaneously produced. The preparation method is to add toluene to the nitrification reactor, cool to 25 ℃ or less, and add mixed acid (nitric acid 25% ~ 30%, sulfuric acid 55% ~ 58% and water 20% ~ 21%), temperature rise, adjust the temperature not to exceed 50 ℃, continue to stir 1~2 h reaction, stand for 6 h, the generated nitrobenzene separation, water washing, alkali washing, the crude nitrotoluene contains O-nitrotoluene, P-nitrotoluene and M-nitrotoluene. The crude nitrotoluene is subjected to vacuum distillation to separate Most O-nitrotoluene, and the remaining P-nitrotoluene fraction containing more p-nitrotoluene is separated by vacuum distillation, cooled and crystallized to obtain p-nitrotoluene, the M-nitrobenzene in the separation of the parent body in the mother liquor after the accumulation of distillation and obtained. |
| category | toxic substances |
| toxicity grade | poisoning |
| Acute toxicity | oral-rat LD50: 1960 mg/kg; Oral-mouse LD50: 1231 mg/kg |
| explosive hazard characteristics | explosive when mixed with air |
| flammability hazard characteristics | open flame flammability; Combustion releases toxic NOx smoke; explosion in sulfuric acid |
| storage and transportation characteristics | The warehouse is ventilated and dried at low temperature; Stored separately from oxidants and acids |
| fire extinguishing agent | carbon dioxide, foam, water mist |
| Occupational Standard | TWA 29 mg/m3; Tel 58 mg/m3 |
| spontaneous combustion temperature | 734 ° F. |
| toxic substance data | information provided by: pubchem.ncbi.nlm.nih.gov (external link) |
Last Update：2024-04-09 15:16:52
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