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4432-63-7

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Basic Information
CAS No.: 4432-63-7
Name: Atropaldehyde
Article Data: 46
Molecular Structure:
Molecular Structure of 4432-63-7 (Atropaldehyde)
Formula: C9H8O
Molecular Weight: 132.162
Synonyms: Atropaldehyde(7CI,8CI);2-Phenyl-2-propenal;2-Phenylpropenal;a-Phenylacrolein;
Density: 0.996 g/cm3
Melting Point: 38-40oC
Boiling Point: 260 °C at 760 mmHg
Flash Point: 86.5 °C
PSA: 17.07000
LogP: 1.89870
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Specification

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%. 

Benzeneacetaldehyde, a-methylene- can be prepared by propadienylbenzene

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%.

Benzeneacetaldehyde, a-methylene- can react with 2-nitro-propane to produce 4-methyl-4-nitro-2-phenylpentanal

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