Butanoic acid,3-bromo-, methyl ester (21249-59-2)

The Methyl 3-bromobutyrate is an organic compound with the formula C₅H₉BrO₂. The IUPAC name of this chemical is methyl 3-bromobutanoate. With the CAS registry number 21249-59-2, it is also named as Butyric acid, 3-bromo-, methyl ester.

Physical properties about Methyl 3-bromobutyrate are: (1)ACD/LogP: 1.50; (2)ACD/LogD (pH 5.5): 1.5; (3)ACD/LogD (pH 7.4): 1.5; (4)ACD/BCF (pH 5.5): 8.16; (5)ACD/BCF (pH 7.4): 8.16; (6)ACD/KOC (pH 5.5): 156.38; (7)ACD/KOC (pH 7.4): 156.38; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å²; (11)Index of Refraction: 1.453; (12)Molar Refractivity: 34.67 cm³; (13)Molar Volume: 128.1 cm³; (14)Polarizability: 13.74×10^-24cm³; (15)Surface Tension: 32.2 dyne/cm; (16)Density: 1.413 g/cm³; (17)Flash Point: 77.4 °C; (18)Enthalpy of Vaporization: 38.68 kJ/mol; (19)Boiling Point: 149.9 °C at 760 mmHg; (20)Vapour Pressure: 3.94 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: BrC(C)CC(=O)OC
(2)InChI: InChI=1/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
(3)InChIKey: WJYBMWHJTZBYSO-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C5H9BrO2/c1-4(6)3-5(7)8-2/h4H,3H2,1-2H3
(5)Std. InChIKey: WJYBMWHJTZBYSO-UHFFFAOYSA-N