1,3-Benzodioxole-5-carboxaldehyde,7-bromo- (19522-96-4)

The 7-Bromobenzo[1,3]dioxole-5-carbaldehyde, with the CAS registry number 19522-96-4, is also called 1,3-benzodioxole-5-carboxaldehyde, 7-bromo-. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C₈H₅BrO₃.

The characteristics of 7-Bromobenzo[1,3]dioxole-5-carbaldehyde are as followings: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 35.53 Å²; (7)Index of Refraction: 1.65; (8)Molar Refractivity: 46.85 cm³; (9)Molar Volume: 128.4 cm³; (10)Polarizability: 18.57×10^-24cm³; (11)Surface Tension: 60.4 dyne/cm; (12)Density: 1.782 g/cm³; (13)Flash Point: 145.3 °C; (14)Enthalpy of Vaporization: 55.81 kJ/mol; (15)Boiling Point: 316.7 °C at 760 mmHg; (16)Vapour Pressure: 0.000403 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=Cc1cc2OCOc2c(Br)c1
(2)InChI: InChI=1/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
(3)InChIKey: LFWAGNRBILVLBC-UHFFFAOYAA