Atropaldehyde

The Benzeneacetaldehyde, a-methylene-, with the CAS registry number 4432-63-7, has the systematic name of 2-phenylprop-2-enal. It is also called 2-Phenylpropenal. Besides, it is also known as atropaldehyde. And the molecular formula of this chemical is C₉H₈O.

The physical properties of Benzeneacetaldehyde, a-methylene- are as following: (1)ACD/LogP: 2.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.15; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 25.46; (6)ACD/BCF (pH 7.4): 25.46; (7)ACD/KOC (pH 5.5): 353.11; (8)ACD/KOC (pH 7.4): 353.11; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 40.63 cm³; (15)Molar Volume: 132.5 cm³; (16)Polarizability: 16.11×10^-24cm³; (17)Surface Tension: 34.4 dyne/cm; (18)Density: 0.996 g/cm³; (19)Flash Point: 86.5 °C; (20)Enthalpy of Vaporization: 49.76 kJ/mol; (21)Boiling Point: 260 °C at 760 mmHg; (22)Vapour Pressure: 0.0126 mmHg at 25°C.

Preparation of Benzeneacetaldehyde, a-methylene-: This chemical can be prepared by propadienylbenzene. The reaction will need reagent PhI(OH)OTs, and the solvent CH₂Cl₂. And the yield is about 72%. 

Uses of Benzeneacetaldehyde, a-methylene-: It can react with 2-nitro-propane to produce 4-methyl-4-nitro-2-phenylpentanal. This reaction will need reagent Triton B, and the solvent diethyl ether. The reaction also need heating, and the yield is about 81%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\C(=C)c1ccccc1
(2)InChI: InChI=1/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
(3)InChIKey: ZFBRJUBOJXNIQM-UHFFFAOYAO