1-(4-CHLOROPHENYL)-3-BUTEN-1-OL 97

The CAS register number of Benzenemethanol,4-chloro-a-2-propen-1-yl- is 14506-33-3. It also can be called as 4-(4-Chlorophenyl)but-1-en-4-ol and the IUPAC name about this chemical is 1-(4-chlorophenyl)but-3-en-1-ol. The molecular formula about this chemical is C₁₀H₁₁ClO and the molecular weight is 182.65. It belongs to the following product categories which include Acyclic; Alkenes; Organic Building Blocks and so on.

Physical properties about Benzenemethanol,4-chloro-a-2-propen-1-yl- are: (1)ACD/LogP: 2.78; (2)ACD/LogD (pH 5.5): 2.78; (3)ACD/LogD (pH 7.4): 2.78; (4)ACD/BCF (pH 5.5): 76.81; (5)ACD/BCF (pH 7.4): 76.81; (6)ACD/KOC (pH 5.5): 778.42; (7)ACD/KOC (pH 7.4): 778.42; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 9.23 Å²; (12)Index of Refraction: 1.55; (13)Molar Refractivity: 51.22 cm³; (14)Molar Volume: 160.5 cm³; (15)Polarizability: 20.3x10^-24cm³; (16)Surface Tension: 39.9 dyne/cm; (17)Density: 1.137 g/cm³; (18)Flash Point: 124 °C; (19)Enthalpy of Vaporization: 54.95 kJ/mol; (20)Boiling Point: 281.5 °C at 760 mmHg; (21)Vapour Pressure: 0.00169 mmHg at 25 °C.

Preparation: this chemical can be prepared by 4-chloro-benzaldehyde and 3-acetoxy-propene. This reaction will need reagents of Et₄NO(p-MeC₆H₄SO₂), ZnCl₂ and solvent of dimethylformamide. The reaction needs catalytic agent of PdCl₂(PPh₃)₂. The reaction condition is electrochemical reduction and the yield is about 68%.

Uses of Benzenemethanol,4-chloro-a-2-propen-1-yl-: it can be used to produce (E)-(+/-)-4-(4-chlorophenyl)-3-buten-2-ol. This reaction will need reagents of RuCl₂(PPh₃)₃, air and solvent of H₂O. The reaction time is 2 hours with reaction temperature of 90 - 100 °C. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful to the environment, especially when discharged into water. When you are using this chemical, do not breathe vapour and avoid contact with skin and eyes. If you want to store it, you should keep the container tightly sealed in dry, cool places.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(cc1)C(O)C\C=C
(2)InChI: InChI=1/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2
(3)InChIKey: GJODRJDLQVBTMF-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H11ClO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h2,4-7,10,12H,1,3H2
(5)Std. InChIKey: GJODRJDLQVBTMF-UHFFFAOYSA-N