3-Bromo-4-methylaniline

The IUPAC name of this product is 3-bromo-4-methylaniline. With the CAS registry number 7745-91-7, it is also named as 3-Bromo-1,4-toluidine; Benzenamine, 3-bromo-4-methyl- (9CI). The product's categories are anilines, aromatic amines and nitro compounds; anilines, amides & amines; bromine compounds. In addition, it is pale yellow oily liquid.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.55; (4)ACD/LogD (pH 7.4): 2.56; (5)ACD/BCF (pH 5.5): 50.52; (6)ACD/BCF (pH 7.4): 51.94; (7)ACD/KOC (pH 5.5): 572.09; (8)ACD/KOC (pH 7.4): 588.2; (9)#H bond acceptors: 1; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.609; (13)Molar Refractivity: 43 cm³; (14)Molar Volume: 124.1 cm³; (15)Surface Tension: 44.7 dyne/cm; (16)Enthalpy of Vaporization: 49.59 kJ/mol; (17)Vapour Pressure: 0.0138 mmHg at 25°C; (18)Exact Mass: 184.984012; (19)MonoIsotopic Mass: 184.984012; (20)Topological Polar Surface Area: 26; (21)Heavy Atom Count: 9.

Preparation of 3-Bromo-4-methylaniline: It can be obtained by 4-methyl-aniline with reagent Br₂ and catalytic agent SbF₅/HF at -40 °C. The reaction time is 30 hours. The yield is 80%.

Uses of 3-Bromo-4-methylaniline: It reacts with trichloroacetaldehyde hydrate to get 3-bromo-4-methyl-a-isonitrosoacetanilide. This reaction needs reagent sodium sulfate, conc. HCl and hydroxylamine hydrochloride and solvent H₂O at temperature of 100 °C. The reaction time is 1 hours. The yield is 76 %.

When you are using this chemical, please be cautious about it as the following:
It is toxic if swallowed. And it is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
1. SMILES: Brc1cc(N)ccc1C;
2. InChI: InChI=1/C7H8BrN/c1-5-2-3-6(9)4-7(5)8/h2-4H,9H2,1H3.

The following are the toxicity data which has been tested.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
bird - wild	LD50	oral	1900ug/kg (1.9mg/kg)		Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
rat	LD50	oral	180mg/kg (180mg/kg)		Archives of Toxicology. Vol. 54, Pg. 275, 1983.