The 3-Nitrotoluene with CAS registry number of 99-08-1 is also known as Benzene, 1-methyl-3-nitro-. The IUPAC name is 1-Methyl-3-nitrobenzene. It belongs to product categories of Industrial/Fine Chemicals; Aromatic Hydrocarbons (substituted) & Derivatives; Organics; Method 8330Alphabetic; NA - NIAnalytical Standards; 8000 Series Solidwaste Methods; Analytical Standards;AromaticsEnvironmental Standards; Chemical Class; Environmental Standards; ExplosivesEPA; N; Nitro CompoundsChromatography; Solid WasteMore...Close...; Volatiles/ Semivolatiles. Its EINECS registry number is 202-728-6. In addition, the formula is C₇H₇NO₂ and the molecular weight is 137.14.

Physical properties about 3-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)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.82Ų; (9)Index of Refraction: 1.553; (10)Molar Refractivity: 37.62 cm³; (11)Molar Volume: 117.5 cm³; (12)Polarizability: 14.91×10^-24cm³; (13)Surface Tension: 42.6 dyne/cm; (14)Density: 1.166 g/cm³; (15)Flash Point: 101.7 °C; (16)Enthalpy of Vaporization: 44.95 kJ/mol; (17)Boiling Point: 231.9 °C at 760 mmHg; (18)Vapour Pressure: 0.0923 mmHg at 25 °C.

Preparation of 3-Nitrotoluene: it is prepared by reaction of 3-nitro-4-amino toluene. The product can be prepared by the following process and the yield is about 67%. What's more, this reaction can simultaneously recycle nitrotoluene.

C₆C₅CH₃+HNO₃→C₇H₇NO₂+H₂O

Uses of 3-Nitrotoluene: it is mainly used in organic synthesis, and also can be used as pesticide, dye, pharmaceuticals, color reagent, plastics, synthetic fiber and additives intermediate.

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's highly flammable and is toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. It has danger of cumulative effects. During using it, wear suitable protective clothing and gloves. Avoid release to the environment. After contact with skin, wash immediately with plenty of water. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=CC(=CC=C1)[N+](=O)[O-]
2. InChI: InChI=1S/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H3
3. InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N

The toxicity data is as follows: