2-BROMOPROPIONIC ACID TERT-BUTYL ESTER

The tert-Butyl 2-bromopropionate is an organic compound with the formula C₇H₁₃BrO₂. The systematic name of this chemical is tert-butyl 2-bromopropanoate. With the CAS registry number 39149-80-9, it is also named as 2-Bromopropionic acid tert-butyl ester. The product's category is Aromatic Esters. Besides, it is , which should be stored in airtight, cool and dry place.

Physical properties about tert-Butyl 2-bromopropionate are: (1)ACD/LogP: 2.41; (2)ACD/LogD (pH 5.5): 2.41; (3)ACD/LogD (pH 7.4): 2.41; (4)ACD/BCF (pH 5.5): 40.23; (5)ACD/BCF (pH 7.4): 40.23; (6)ACD/KOC (pH 5.5): 489.95; (7)ACD/KOC (pH 7.4): 489.95; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.457; (12)Molar Refractivity: 43.9 cm³; (13)Molar Volume: 161.1 cm³; (14)Polarizability: 17.4×10^-24cm³; (15)Surface Tension: 30.8 dyne/cm; (16)Density: 1.297 g/cm³; (17)Flash Point: 63.3 °C; (18)Enthalpy of Vaporization: 40.66 kJ/mol; (19)Boiling Point: 170.2 °C at 760 mmHg; (20)Vapour Pressure: 1.49 mmHg at 25°C.

Preparation: this chemical can be prepared by 2-methyl-propan-2-ol and 2-bromo-propionyl bromide. This reaction will need reagent yridine. The yield is about 66%.

Uses of tert-Butyl 2-bromopropionate: it can be used to produce 2-(4,4-dimethyl-6-oxo-piperidin-2-ylidene)-propionic acid tert-butyl ester by heating. It will need reagent Zn and solvent tetrahydrofuran. The yield is about 60%.

When you are using this chemical, please be cautious about it as the following:
It is flammable. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and keep away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)C(Br)C
(2)InChI: InChI=1/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3
(3)InChIKey: CVAWKJKISIPBOD-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3
(5)Std. InChIKey: CVAWKJKISIPBOD-UHFFFAOYSA-N