1.Introduction of Ethyl 4-bromobenzoylformate

The systematic name of Ethyl 4-bromobenzoylformate is ethyl (4-bromophenyl)(oxo)acetate. With the CAS registry number 20201-26-7, it is also named as Ethyl 2-(4-bromophenyl)-2-oxoacetate. In addition, its molecular formula is C₁₀H₉BrO₃ and its molecular weight is 257.08.

2.Properties of Ethyl 4-bromobenzoylformate

(1)ACD/LogP: 2.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3; (4)ACD/LogD (pH 7.4): 3; (5)ACD/BCF (pH 5.5): 71; (6)ACD/BCF (pH 7.4): 71; (7)ACD/KOC (pH 5.5): 738; (8)ACD/KOC (pH 7.4): 738; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.546; (14)Molar Refractivity: 55.012 cm³; (15)Molar Volume: 173.644 cm³; (16)Polarizability: 21.808×10^-24cm³; (17)Surface Tension: 44.012 dyne/cm; (18)Density: 1.48 g/cm³; (19)Flash Point: 148.712 °C; (20)Enthalpy of Vaporization: 56.412 kJ/mol; (21)Boiling Point: 322.284 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

3.Structure descriptors of Ethyl 4-bromobenzoylformate

(1)SMILES: O=C(c1ccc(Br)cc1)C(=O)OCC
(2)InChI: InChI=1/C10H9BrO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
(3)InChIKey: SFOMTBBEDGCTHQ-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C10H9BrO3/c1-2-14-10(13)9(12)7-3-5-8(11)6-4-7/h3-6H,2H2,1H3
(5)Std. InChIKey: SFOMTBBEDGCTHQ-UHFFFAOYSA-N