2-Bromo-4-nitrotoluene

The 2-Bromo-4-nitrotoluene, with the CAS registry number 7745-93-9 and EINECS registry number 231-809-9, has the systematic name of 2-bromo-1-methyl-4-nitrobenzene. It is a kind of light yellow to yellow crystalline powder, and belongs to the following product categories: Fine chemical & Intermediates; Blocks; Bromides; Aromatic Hydrocarbons (substituted) & Derivatives; Halogen toluene; Bromine Compounds; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. The molecular formula of this chemical is C₇H₆BrNO₂.

The physical properties of 2-Bromo-4-nitrotoluene are as followings: (1)ACD/LogP: 2.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.98; (4)ACD/LogD (pH 7.4): 2.98; (5)ACD/BCF (pH 5.5): 109.09; (6)ACD/BCF (pH 7.4): 109.09; (7)ACD/KOC (pH 5.5): 1000.56; (8)ACD/KOC (pH 7.4): 1000.56; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Ų; (13)Index of Refraction: 1.592; (14)Molar Refractivity: 45.31 cm³; (15)Molar Volume: 133.7 cm³; (16)Polarizability: 17.96×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.615 g/cm³; (19)Flash Point: 123.4 °C; (20)Enthalpy of Vaporization: 49.83 kJ/mol; (21)Boiling Point: 280.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00644 mmHg at 25°C.

Uses of 2-Bromo-4-nitrotoluene: It can react with vinylmagnesium bromide to produce 6-bromo-5-methyl-1H-indole. This reaction will need solvent tetrahydrofuran. And the yield is about 92%. 

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin, and it is also harmful by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc([N+]([O-])=O)ccc1C
(2)InChI: InChI=1/C7H6BrNO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3
(3)InChIKey: XFZFJQHXWJIBQV-UHFFFAOYAP