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