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| CAS No.: | 99-99-0 |
|---|---|
| Name: | 4-Nitrotoluene |
| Article Data: | 439 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7NO2 |
| Molecular Weight: | 137.138 |
| Synonyms: | Toluene,p-nitro- (8CI);1-Methyl-4-nitrobenzene;4-Methyl-1-nitrobenzene;4-Methylnitrobenzene;4-Nitrotoluene;4-Nitrotoluol;NSC 9579;p-Methylnitrobenzene;p-Nitrotoluene;para-Nitrotoluene; |
| EINECS: | 202-808-0 |
| Density: | 1.166 g/cm3 |
| Melting Point: | 51-54 °C |
| Boiling Point: | 238 °C at 760 mmHg |
| Flash Point: | 106.1 °C |
| Solubility: | water: 0.35 g/L (20 °C) |
| Appearance: | light yellow crystals |
| Hazard Symbols: |
 T;  F;  N
|
| Risk Codes: | 23/24/25-33-51/53-36/37/38-11 |
| Safety: | 28-37-45-61-27-16 |
| Transport Information: | UN 3446 6.1/PG 2 |
| PSA: | 45.82000 |
| LogP: | 2.42640 |
| Conditions | Yield |
|---|---|
| copper(I) oxide In acetonitrile at 50℃; | 100% |
| With [Rh(OH)(cod)]2; 1,3-bis-(diphenylphosphino)propane; water; sodium hydroxide In toluene at 100℃; for 16h; Inert atmosphere; | 87% |
| With potassium carbonate In chloroform at 20℃; for 24h; Irradiation; Inert atmosphere; | 81% |
| Conditions | Yield |
|---|---|
| polymer supported palladium catalyst In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 1h; Stille coupling reaction; | 100% |
| Conditions | Yield |
|---|---|
| palladium diacetate In tetrahydrofuran at 40℃; for 0.5h; | 100% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 40℃; for 0h; Product distribution; | 99% |
| With phosphonic Acid; iodine In benzene at 100℃; for 36h; Inert atmosphere; | 42% |
| With tri-n-butyl-tin hydride; 2,2'-azobis(isobutyronitrile) In toluene for 3h; Mechanism; Irradiation; | 24% |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; cetyltributylphosphonium bromide In water; toluene at 18℃; for 0h; Product distribution; | 99% |
| With sodium tetrahydroborate In aq. phosphate buffer at 70℃; for 2.5h; pH=12; Reagent/catalyst; Green chemistry; | 95% |
| With sodium tetrahydroborate In various solvent(s) at 70℃; for 10h; | 88% |
- 99-99-0
1-methyl-4-nitrobenzene
| Conditions | Yield |
|---|---|
| With bismuth (III) nitrate pentahydrate In toluene at 120℃; for 0.333333h; Reagent/catalyst; Microwave irradiation; | 99% |
| With sodium dihydrogen phosphate monohydrate; dichloro[1,1'-bis(di-t-butylphosphino)ferrocene]palladium(II); sodium nitrite In toluene at 120℃; for 0.5h; Microwave irradiation; Inert atmosphere; | 33% |
| Conditions | Yield |
|---|---|
| With calcium tungstate; dihydrogen peroxide In water at 50℃; for 0.5h; Reagent/catalyst; Green chemistry; Large scale; | 98% |
| With oxaziridinium tetrafluoroborate derived from N-methyl-1,2,3,4-tetrahydroisoquinoline In dichloromethane at 0℃; for 10h; | 92% |
| With 1,9-diperoxynonanedioic acid In acetonitrile at 50℃; for 0.5h; | 92% |
| Conditions | Yield |
|---|---|
| With C31H33INPPd In N,N-dimethyl-formamide at 80℃; for 24h; Stille coupling; | 98% |
| With iodophenylbis(triphenylphosphine)palladium In N,N,N,N,N,N-hexamethylphosphoric triamide at 70℃; for 0.5h; | 87% |
| Conditions | Yield |
|---|---|
| With sodium nitrate In neat (no solvent) at 20℃; for 0.05h; Catalytic behavior; Reagent/catalyst; Green chemistry; | 96% |
| With nitric acid; sodium dodecyl-sulfate In water at 25℃; for 0.333333h; Micellar solution; Green chemistry; regioselective reaction; | 86% |
| With tetrammine copper(II) sulphate; nitric acid In dichloromethane; water at 20℃; for 3h; regioselective reaction; | 85% |
- 99-99-0
1-methyl-4-nitrobenzene
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide In tetrahydrofuran for 0.166667h; Heating; | 94% |
- Total:11 Page 1 of 1 1
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Consensus Reports
Standards and Recommendations
ACGIH TLV: TWA 2 ppm (skin)
DFG MAK: 5 ppm (28 mg/m3)
DOT Classification: 6.1; Label: Poison
Analytical Methods
Specification
The p-Nitrotoluene with CAS registry number of 99-99-0 is also known as 4-Nnitrophenylmethane. The IUPAC name is 1-Methyl-4-nitrobenzene. It belongs to product categories of 4-Methylnitrobenzene; Organics; Analytical Chemistry; Environmental Endocrine Disruptors; Estradiol, etc. (Environmental Endocrine Disruptors); Solid WasteMethod Specific; 2000/60/ECMore...Close...; 8000 Series Solidwaste Methods; Analytical Standards; AromaticsEnvironmental Standards; Chemical Class; Environmental Standards; European Community: ISO and DIN; ExplosivesEPA;Method 8330Alphabetic; N; NA - NIAnalytical Standards; Nitro CompoundsChromatography; Volatiles/ Semivolatiles. Its EINECS registry number is 202-808-0. In addition, the formula is C7H7NO2 and the molecular weight is 137.14. This chemical is light yellow crystal and should be stored in sealed containers in cool and dry place away from oxidizers, acids and so on.
Physical properties about p-Nitrotoluene are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 2.41; (5)ACD/BCF (pH 5.5): 39.85; (6)ACD/BCF (pH 7.4): 39.85; (7)ACD/KOC (pH 5.5): 486.59; (8)ACD/KOC (pH 7.4): 486.59; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.553; (13)Molar Refractivity: 37.62 cm3; (14)Molar Volume: 117.5 cm3; (15)Surface Tension: 42.6 dyne/cm; (16)Density: 1.166 g/cm3; (17)Flash Point: 106.1 °C; (18)Enthalpy of Vaporization: 45.56 kJ/mol; (19)Boiling Point: 238 °C at 760 mmHg; (20)Vapour Pressure: 0.0669 mmHg at 25 °C.
Preparation of p-Nitrotoluene: it is prepared by reaction of toluene with mixed acid (nitric acid 25% to 30%, 55% to 58% sulfuric acid and water 20% to 21%). Nitrobenzene is separated, washed, caustic washed. At last, the crude nitrotoluene is vacuum distillated and the product is obtained by vacuum distillation, cooling and crystallization.
C6H5CH3+HNO3→C7H7NO2+H2O
Uses of p-Nitrotoluene: it is used in manufacture of aniline, toluene diisocyanate, and also used as pesticide, dye, pharmaceutical, plastics additive and synthetic intermediate. Besides, it is used to prepare 2-chloro-4-nitro-toluene. The reaction needs reagents Cl2O, H2SO4 and solvent CCl4. The yield is about 99%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. Besides, it is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it is highly flammable. During using it, wear suitable gloves and avoid release to the environment. Keep away from sources of ignition. After using it, take off immediately all contaminated clothing. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. SMILES: O=[N+]([O-])c1ccc(C)cc1
2. InChI: InChI=1/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3
3. InChIKey: ZPTVNYMJQHSSEA-UHFFFAOYAU
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 419mg/m3 (419mg/m3) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LIVER: FATTY LIVER DEGERATION BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978. |
| mouse | LD50 | oral | 1231mg/kg (1231mg/kg) | National Technical Information Service. Vol. PB214-270, | |
| rabbit | LD50 | oral | 1750mg/kg (1750mg/kg) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN LIVER: FATTY LIVER DEGERATION | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978. |
| rat | LC50 | inhalation | 975mg/m3 (975mg/m3) | BRAIN AND COVERINGS: RECORDINGS FROM SPECIFIC AREAS OF CNS LIVER: FATTY LIVER DEGERATION BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 22(7), Pg. 52, 1978. |
| rat | LD50 | intraperitoneal | 940mg/kg (940mg/kg) | BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: CYANOSIS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |
| rat | LD50 | oral | 1960mg/kg (1960mg/kg) | Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981. | |
| rat | LD50 | skin | > 16gm/kg (16000mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LIVER: FATTY LIVER DEGERATION | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959. |