2-Bromo-4-methylbenzoic acid

The 2-Bromo-4-Methylbenzoic Acid with CAS registry number of 7697-27-0 is also known as 4-Methyl-2-bromobenzoic acid. The IUPAC name and product name are the same. It belongs to product categories of C8; Carbonyl Compounds; Carboxylic Acids. In addition, the formula is C₈H₇BrO₂ and the molecular weight is 215.04. This chemical should be stored in sealed containers in cool and dry place.

Physical properties about 2-Bromo-4-Methylbenzoic Acid are: (1)ACD/LogP: 2.61; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 2.51; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.595; (11)Molar Refractivity: 45.69 cm³; (12)Molar Volume: 134.4 cm³; (13)Surface Tension: 50 dyne/cm; (14)Density: 1.599 g/cm³; (15)Flash Point: 147.6 °C; (16)Enthalpy of Vaporization: 59.35 kJ/mol; (17)Boiling Point: 320.5 °C at 760 mmHg; (18)Vapour Pressure: 0.000131 mmHg at 25 °C.

Preparation of 2-Bromo-4-Methylbenzoic Acid: it is prepared by reaction of 2-bromo-4-methyl-benzonitrile. The reaction needs reagent KOH and solvents ethanol, H₂O with other condition of heating for 8 hours. The yield is about 81%.

Uses of 2-Bromo-4-Methylbenzoic Acid: it is used to produce 2-bromo-4-methylbenzotrifluoride. The reaction occurs with reagent sulfur tetrafluoride and solvent HF at 70 ^oC for 20 hours. The yield is about 79%.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: CC1=CC(=C(C=C1)C(=O)O)Br
2. InChI: InChI=1S/C8H7BrO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)
3. InChIKey: ZZYYOHPHSYCHQG-UHFFFAOYSA-N