tert-Butyl 4-bromobutanoate

The tert-Butyl 4-bromobutanoate, with the CAS registry number 110611-91-1, is also known as Butanoic acid, 4-bromo-, 1,1-dimethylethyl ester. It belongs to the product categories of Blocks; Bromides; Carboxes. This chemical's molecular formula is C₈H₁₅BrO₂ and molecular weight is 223.11. What's more, its systematic name is called 2-Methyl-2-propanyl 4-bromobutanoate.

Physical properties about tert-Butyl 4-bromobutanoate are: (1)ACD/LogP: 2.697; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.70; (4)ACD/LogD (pH 7.4): 2.70; (5)ACD/BCF (pH 5.5): 66.03; (6)ACD/BCF (pH 7.4): 66.03; (7)ACD/KOC (pH 5.5): 698.53; (8)ACD/KOC (pH 7.4): 698.53; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 26.3 Å²; (13)Index of Refraction: 1.46; (14)Molar Refractivity: 48.584 cm³; (15)Molar Volume: 177.302 cm³; (16)Polarizability: 19.26×10^-24cm³; (17)Surface Tension: 32.213 dyne/cm; (18)Density: 1.258 g/cm³; (19)Flash Point: 117.145 °C; (20)Enthalpy of Vaporization: 46.243 kJ/mol; (21)Boiling Point: 225.896 °C at 760 mmHg; (22)Vapour Pressure: 0.084 mmHg at 25 °C.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC(C)(C)C)CCCBr
(2) InChI: InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
(3) InChIKey: HJEZRYIJNHAIGY-UHFFFAOYSA-N