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Benzenemethanol,4-chloro-a-2-propen-1-yl-

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Name

Benzenemethanol,4-chloro-a-2-propen-1-yl-

EINECS N/A
CAS No. 14506-33-3 Density 1.137 g/cm3
PSA 20.23000 LogP 2.94950
Solubility N/A Melting Point N/A
Formula C10H11ClO Boiling Point 281.5 °C at 760 mmHg
Molecular Weight 182.65 Flash Point 124 °C
Transport Information N/A Appearance N/A
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 14506-33-3 (1-(4-CHLOROPHENYL)-3-BUTEN-1-OL  97) Hazard Symbols N/A
Synonyms

3-Buten-1-ol,1-(p-chlorophenyl)- (8CI);Benzenemethanol, 4-chloro-a-2-propenyl- (9CI);1-(4-Chlorophenyl)-3-buten-1-ol;1-(4-Chlorophenyl)-3-butenol;1-(p-Chlorophenyl)-3-buten-1-ol;4-(4-Chlorophenyl)but-1-en-4-ol;4-Chloro-a-2-propenylbenzenemethanol;

Article Data 223

Benzenemethanol,4-chloro-a-2-propen-1-yl- Specification

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%.

Benzenemethanol,4-chloro-a-2-propen-1-yl- can be prepared by 4-chloro-benzaldehyde and 3-acetoxy-propene.

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%.

Benzenemethanol,4-chloro-a-2-propen-1-yl- can be used to produce (E)-(+/-)-4-(4-chlorophenyl)-3-buten-2-ol.

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

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