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| CAS No.: | 873-76-7 |
|---|---|
| Name: | 4-Chlorobenzyl alcohol |
| Article Data: | 477 |
| Molecular Structure: | |
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| Formula: | C7H7ClO |
| Molecular Weight: | 142.585 |
| Synonyms: | Benzenemethanol, 4-chloro- (9CI);(4-Chlorophenyl)methanol;Benzyl alcohol, p-chloro-;4-Chlorobenzenemethanol;Benzenemethanol, 4-chloro-;p-Chlorobenzylalcohol; |
| EINECS: | 212-852-2 |
| Density: | 1.237 g/cm3 |
| Melting Point: | 68-71 °C(lit.) |
| Boiling Point: | 234.069 °C at 760 mmHg |
| Flash Point: | 95.362 °C |
| Solubility: | Soluble in water (2.5 mg/ml at 20°C), and methanol. |
| Appearance: | white crystalline powder |
| Safety: | 22-24/25 |
| PSA: | 20.23000 |
| LogP: | 1.83230 |
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| Conditions | Yield |
|---|---|
| With magnesium(II) perchlorate; polymer-bound NADH (2a) In acetonitrile; benzene at 80℃; for 120h; Further byproducts given; | 100% |
| With diisopropoxytitanium(III) tetrahydroborate In dichloromethane at -20℃; for 0.133333h; | 100% |
| With zirconium dioxide hydrate; isopropyl alcohol at 60℃; for 0.133333h; Meerwein-Ponndorf-Verley Reduction; | 100% |
| Conditions | Yield |
|---|---|
| With C25H42N6Rh(1+)*CF3O3S(1-); phenylsilane In tetrahydrofuran at 30℃; for 20h; Inert atmosphere; | 100% |
| With samarium diiodide; benzaldehyde; samarium(III) trifluoromethanesulfonate In tetrahydrofuran; methanol; water at 20℃; for 0.0166667h; Reduction; | 99% |
| With samarium diiodide; phosphoric acid In tetrahydrofuran for 0.000833333h; Ambient temperature; | 94% |
| Conditions | Yield |
|---|---|
| With C39H39N6ORu(1+)*Br(1-); potassium methanolate; hydrogen In tetrahydrofuran at 70℃; under 37503.8 Torr; for 4h; Reagent/catalyst; | 100% |
| With C56H70Cl3N10Ru2(1+)*F6P(1-); potassium tert-butylate; hydrogen In tetrahydrofuran; dodecane at 70℃; under 37503.8 Torr; for 16h; Inert atmosphere; Glovebox; Autoclave; | 100% |
| With C13H34BFeNOP2; hydrogen In tetrahydrofuran at 60℃; under 22502.3 Torr; for 18h; Autoclave; Inert atmosphere; | 99% |
| Conditions | Yield |
|---|---|
| With N-methylpyrrolidine zinc borohydride In tetrahydrofuran at 20℃; for 1.16667h; | 100% |
| With Zr(BH4)2Cl2(dabco)2 In tetrahydrofuran for 1.7h; Heating; | 98% |
| With sodium tetrahydroborate; lithium perchlorate In acetonitrile for 0.666667h; | 95% |
| Conditions | Yield |
|---|---|
| With methanol; sodium tetrahydroborate In tetrahydrofuran for 1h; Ambient temperature; | A 94% B 100% |
- 873-76-7
para-Chlorobenzyl alcohol
| Conditions | Yield |
|---|---|
| With water | 100% |
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2-(4-chlorobenzyloxy)tetrahydro-2H-pyran
- 873-76-7
para-Chlorobenzyl alcohol
| Conditions | Yield |
|---|---|
| silica-supported prop-1-ylsulfonic acid In methanol | 99.4% |
| With sulfuric acid; silica gel In methanol at 20℃; for 0.5h; | 98% |
| With lithium borohydride In methanol at 20℃; for 0.416667h; | 96% |
| Conditions | Yield |
|---|---|
| With samarium diiodide; water In tetrahydrofuran for 0.00277778h; Ambient temperature; | 99% |
| With C24H20ClN2OPRu; potassium tert-butylate; hydrogen In tetrahydrofuran at 110℃; under 10640.7 Torr; for 36h; Inert atmosphere; Schlenk technique; | 85% |
| With [fac-8-(2-diphenylphosphinoethyl)aminotrihydroquinoline]RuH(η1-BH4)(CO); hydrogen In isopropyl alcohol at 140℃; under 37503.8 Torr; for 24h; Autoclave; | 62 %Chromat. |
| Conditions | Yield |
|---|---|
| With sodium tetrahydroborate; hafnium tetrachloride In tetrahydrofuran at 20℃; for 5.6h; Inert atmosphere; Cooling with ice; | 98% |
| With phenylsilane; potassium tert-butylate; water; sodium triethylborohydride; cobalt(II) chloride In 1,4-dioxane; toluene at 60℃; for 15h; Inert atmosphere; Glovebox; Schlenk technique; | 98% |
| With C30H34Cl2N2P2Ru; potassium methanolate; hydrogen In tetrahydrofuran at 100℃; under 38002.6 - 76005.1 Torr; for 15h; Glovebox; Autoclave; | 96% |
| Conditions | Yield |
|---|---|
| With methanol; potassium permanganate at 25℃; chemoselective reaction; | 98% |
| With methanol; [Dy2((2-hydroxy-3-methoxyphenyl)methylene benzohydrazide)2(triflate)2(H2O)4] for 40h; Reflux; Inert atmosphere; chemoselective reaction; | 81% |
| With water In acetonitrile for 0.166667h; Quantum yield; Irradiation; |
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Specification
The 4-Chlorobenzyl alcohol, with the CAS registry number 873-76-7, is also known as Benzenemethanol, 4-chloro-. It belongs to the product categories of Alcohols and Derivatives; Benzhydrols, Benzyl & Special Alcohols; Alcohol; Alcohols; Chlorine Compounds; C7 to C8; Oxygen Compounds. Its EINECS registry number is 212-852-2. This chemical's molecular formula is C7H7ClO and molecular weight is 142.58. What's more, both its IUPAC name and systematic name are the same which is called (4-Chlorophenyl)methanol. It should be stored in a cool, dry and well-ventilated place. When you are dealing with this chemical, you should be very careful. The gas can not be breathed. You should avoid contacting with skin and eyes.
Physical properties about 4-Chlorobenzyl alcohol are: (1)ACD/LogP: 1.639; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.64; (4)ACD/LogD (pH 7.4): 1.64; (5)ACD/BCF (pH 5.5): 10.36; (6)ACD/BCF (pH 7.4): 10.36; (7)ACD/KOC (pH 5.5): 185.54; (8)ACD/KOC (pH 7.4): 185.54; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 37.599 cm3; (15)Molar Volume: 115.201 cm3; (16)Polarizability: 14.905×10-24 cm3; (17)Surface Tension: 43.99 dyne/cm; (18)Density: 1.238 g/cm3; (19)Flash Point: 95.362 °C; (20)Enthalpy of Vaporization: 49.756 kJ/mol; (21)Boiling Point: 234.069 °C at 760 mmHg; (22)Vapour Pressure: 0.030 mmHg at 25 °C.
Preparation of 4-Chlorobenzyl alcohol: this chemical can be prepared by 4-Chloro-benzoic acid ethyl ester. This reaction needs reagent Ca(BH4)2 and solvents tetrahydrofuran, toluene at temperature of 100 °C. The reaction time is 1 hour. The yield is 95 %.
Uses of 4-Chlorobenzyl alcohol: (1) it is used as medicine, synthetic organic intermediates; (2) it is used to produce other chemicals. For example, it can react with pyridine-2,3-diamine to get 2-(4-chloro-phenyl)-3H-imidazo[4,5-b]pyridine. The reaction occurs with reagent sulfur at temperature of 185-200 °C. The reaction time is 2 hours. The yield is 61 %.
![4-Chlorobenzyl alcohol can react with pyridine-2,3-diamine to get 2-(4-chloro-phenyl)-3H-imidazo[4,5-b]pyridine.](/UserFilesUpload/Uses of 4-Chlorobenzyl alcohol.jpg)
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)CO
(2) InChI: InChI=1S/C7H7ClO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
(3) InChIKey: PTHGDVCPCZKZKR-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | 1800mg/kg (1800mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(5), Pg. 13, 1990. | |
| rat | LD50 | unreported | 3840mg/kg (3840mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 55(5), Pg. 13, 1990. |