CAS No.104-29-0,Chlorphenesin Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	104-29-0
Name:	Chlorphenesin
Article Data:	26

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

Synthetic route

: 106-48-9
4-chloro-phenol

: 96-24-2
3-monochloro-1,2-propanediol

: 104-29-0
chlorphenesin

Conditions

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

: 106-48-9
4-chloro-phenol

: 56-81-5
glycerol

: 104-29-0
chlorphenesin

Conditions

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.

: 556-52-5
oxiranyl-methanol

: 106-48-9
4-chloro-phenol

: 104-29-0
chlorphenesin

Conditions

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

: 556-52-5
oxiranyl-methanol

: 1193-00-6
sodium 4-chlorophenolate

: 104-29-0
chlorphenesin

Conditions

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%

: 2212-05-7
4-chlorophenyl 2,3-epoxypropyl ether

: 104-29-0
chlorphenesin

Conditions

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

Conditions	Yield
With β‐cyclodextrin In water at 60℃; for 8h;	A 19% B 75%

...Expand

: 62067-19-0
2-Benzyloxy-3-(4-chloro-phenoxy)-propan-1-ol

: 104-29-0
chlorphenesin

Conditions

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

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

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

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 %.

1,2-Propanediol,3-(4-chlorophenoxy)- can be prepared by 4-chloro-phenol with 3-chloro-propane-1,2-diol.

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 %.

1,2-Propanediol,3-(4-chlorophenoxy)- can react with acetoxyethene to get acetic acid 1-acetoxymethyl-2-(4-chloro-phenoxy)-ethyl ester.

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.