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| CAS No.: | 104-29-0 |
|---|---|
| Name: | Chlorphenesin |
| Article Data: | 26 |
| Molecular Structure: | |
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|
|
| Formula: | C9H11ClO3 |
| Molecular Weight: | 202.638 |
| Synonyms: | 1,2-Propanediol,3-(p-chlorophenoxy)- (6CI,7CI,8CI);3-(4-Chlorophenoxy)-1,2-propanediol;3-(p-Chlorophenoxy)propane-1,2-diol;Adermykon;Demykon;ElestabCPN;Gecophen;Glycerol a-p-chlorophenyl ether;p-Chlorophenyl glyceryl ether;p-Chlorophenyl-a-glycerylether;p-Chlorphenesin; |
| EINECS: | 203-192-6 |
| Density: | 1.318 g/cm3 |
| Melting Point: | 77-79 °C |
| Boiling Point: | 369.45 °C at 760 mmHg |
| Flash Point: | 177.237 °C |
| Solubility: | Slightly soluble in water. |
| Appearance: | white to off-white crystalline powder |
| Risk Codes: | 20/21/22 |
| Safety: | 26-36 |
| PSA: | 49.69000 |
| LogP: | 1.07200 |
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| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; sodium hydroxide at 105℃; for 3h; Concentration; Reagent/catalyst; | 95.1% |
| With sodium hydroxide In ethanol for 2h; Heating; | 81% |
| With alkali |
| Conditions | Yield |
|---|---|
| With potassium carbonate; Diethyl carbonate at 150℃; for 15h; Temperature; Reagent/catalyst; Green chemistry; | 95% |
| With potassium carbonate; Diethyl carbonate at 105 - 110℃; for 20h; | 77 %Spectr. |
| Conditions | Yield |
|---|---|
| Stage #1: 4-chloro-phenol With potassium carbonate In acetonitrile at 70℃; for 0.5h; Stage #2: oxiranyl-methanol In acetonitrile | 90% |
| With tetrabutylammomium bromide; potassium carbonate; palladium dichloride In water at 60℃; for 4.5h; | 69% |
| With pyridine | |
| With pyridine |
| Conditions | Yield |
|---|---|
| With cerium(IV) triflate; sodium dodecyl-sulfate at 20℃; for 4h; | 89% |
| Stage #1: sodium 4-chlorophenolate With Amberlite IRA-400 resin In water Stage #2: oxiranyl-methanol In ethanol at 50℃; for 2h; | 85% |
| Conditions | Yield |
|---|---|
| With β‐cyclodextrin In methanol; water at 40℃; for 10h; | 85% |
| With sulfuric acid for 1h; Ambient temperature; |
- 2212-05-7
4-chlorophenyl 2,3-epoxypropyl ether
- 139-02-6
sodium phenoxide
A
- 104-29-0
chlorphenesin
B
- 112718-82-8
1-(4-chloro-phenoxy)-3-phenoxy-propan-2-ol
| Conditions | Yield |
|---|---|
| With β‐cyclodextrin In water at 60℃; for 8h; | A 19% B 75% |
- 62067-19-0
2-Benzyloxy-3-(4-chloro-phenoxy)-propan-1-ol
- 104-29-0
chlorphenesin
| Conditions | Yield |
|---|---|
| With hydrogenchloride; hydrogen; palladium on activated charcoal In isopropyl alcohol; benzene |
- 886-74-8, 126632-50-6
chlorphenesin carbamate
- 104-29-0
chlorphenesin
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water at 40 - 60℃; for 192h; Kinetics; Mechanism; Thermodynamic data; various acid concentrations; apparent activation energies and entropies; |
- 886-74-8, 126632-50-6
chlorphenesin carbamate
A
- 104-29-0
chlorphenesin
B
- 61514-96-3
3-(p-chlorophenoxy)-1,2-propanediol-2-carbamate
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 0℃; Kinetics; Mechanism; Thermodynamic data; other concentrations of reagent, other temperature; isomerization, degradation, rate-pH profile were studied; apparent activation energies, and entropies were calculated; |
- 61514-96-3
3-(p-chlorophenoxy)-1,2-propanediol-2-carbamate
A
- 886-74-8, 126632-50-6
chlorphenesin carbamate
B
- 104-29-0
chlorphenesin
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water at 0℃; Rate constant; degradation was studied; |
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Specification
The 1,2-Propanediol,3-(4-chlorophenoxy)-, with the CAS registry number 104-29-0, is also known as Chlorphenesin. It belongs to the classification codes of Central Nervous System Agents; Drug / Therapeutic Agent; Muscle Relaxants, Central; Neuromuscular Agents; Peripheral Nervous System Agents. Its EINECS registry number is 203-192-6. This chemical's molecular formula is C9H11ClO3 and molecular weight is 202.63. What's more, both its IUPAC name and systematic name are the same which is called 3-(4-Chlorophenoxy)propane-1,2-diol. It should be stored in a cool, dry and well-ventilated place.
Physical properties about 1,2-Propanediol,3-(4-chlorophenoxy)- are: (1)ACD/LogP: 1.713; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.71; (4)ACD/LogD (pH 7.4): 1.71; (5)ACD/BCF (pH 5.5): 11.80; (6)ACD/BCF (pH 7.4): 11.80; (7)ACD/KOC (pH 5.5): 203.59; (8)ACD/KOC (pH 7.4): 203.59; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6 ; (12)Polar Surface Area: 49.69 Å2; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 50.121 cm3; (15)Molar Volume: 153.788 cm3; (16)Polarizability: 19.869×10-24cm3; (17)Surface Tension: 50.629 dyne/cm; (18)Density: 1.318 g/cm3; (19)Flash Point: 177.237 °C; (20)Enthalpy of Vaporization: 65.013 kJ/mol; (21)Boiling Point: 369.45 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 1,2-Propanediol,3-(4-chlorophenoxy)-: this chemical can be prepared by 4-chloro-phenol with 3-chloro-propane-1,2-diol. This reaction needs reagent NaOH and solvent ethanol heating for 2 hours. The yield is 81 %.
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Uses of 1,2-Propanediol,3-(4-chlorophenoxy)-: it is used to produce other chemicals. For example, it can react with acetoxyethene to get acetic acid 1-acetoxymethyl-2-(4-chloro-phenoxy)-ethyl ester. The reaction occurs with reagent tetrahydrofuran at ambient temperature for 72 hours. The yield is 38 %.
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When you are dealing with this chemical, you should be very careful. This chemical is harmful by inhalation, in contact with skin and if swallowed. Therefore, you should wear suitable protective clothing, gloves and eye/face protection. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(OCC(O)CO)cc1
(2) InChI: InChI=1S/C9H11ClO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6H2
(3) InChIKey: MXOAEAUPQDYUQM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | subcutaneous | 911mg/kg (911mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: MUSCLE WEAKNESS | Journal of Pharmacology and Experimental Therapeutics. Vol. 93, Pg. 470, 1948. |