2-Bromo-2-methylpropionic Acid CAS No.:2052-01-9

2-Bromo-2-methylpropanoic acid Specification

2-Bromo-2-methylpropanoic acid is an organic compound with the formula C4H7BrO2, and its systematic name is the same with the product name. With the CAS registry number 2052-01-9, it is also named as Bromoisobutyric acid. It belongs to the product categories of Organic acids; Acid based bromo compounds. Its EINECS number is 218-139-2. In addition, the molecular weight is 167.00. It should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It should be ensured that the workshop is well ventilated or equipped with exhaust devices. This chemical is used in organic synthesis.

Physical properties of 2-Bromo-2-methylpropanoic acid are: (1)ACD/LogP: 1.204; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.36; (4)ACD/LogD (pH 7.4): -2.47; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 29.842 cm3; (15)Molar Volume: 102.418 cm3; (16)Polarizability: 11.83×10-24cm3; (17)Surface Tension: 41.74 dyne/cm; (18)Density: 1.631 g/cm3; (19)Flash Point: 78.805 °C; (20)Enthalpy of Vaporization: 47.968 kJ/mol; (21)Boiling Point: 198.999 °C at 760 mmHg; (22)Vapour Pressure: 0.15 mmHg at 25°C.

Preparation: this chemical can be prepared by isobutyric acid at the temperature of 85 °C. This reaction will need reagents NBS, conc. H2SO4 and solvent trifluoroacetic acid with the reaction time of 16 hours. The yield is about 86%.

Uses of 2-Bromo-2-methylpropanoic acid: it can be used to produce 2-(diethoxy-phosphoryl)-2-methyl-propionic acid. It will need reagent NaH and solvent 1,2-dimethoxy-ethane with the reaction time of 96 hours. The yield is about 66%.

When you are using this chemical, please be cautious about it as the following:

This chemical can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing, gloves and eye/face protection and avoid contact with eyes. In case of accident or if you feel unwell, you should seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:

(1)SMILES: BrC(C)(C)C(O)=O

(2)Std. InChI: InChI=1S/C4H7BrO2/c1-4(2,5)3(6)7/h1-2H3,(H,6,7)

(3)Std. InChIKey: XXSPGBOGLXKMDU-UHFFFAOYSA-N