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CAS No.: | 106-48-9 |
---|---|
Name: | 4-Chlorophenol |
Article Data: | 660 |
Molecular Structure: | |
Formula: | C6H5ClO |
Molecular Weight: | 128.558 |
Synonyms: | Phenol,p-chloro- (8CI);4-Hydroxychlorobenzene;Applied 3-78;Phenol,4-chloro-;p-Chlorophenic acid;p-Chlorophenol; |
EINECS: | 203-402-6 |
Density: | 1.287 g/cm3 |
Melting Point: | 40-45 ºC |
Boiling Point: | 220 ºC at 760 mmHg |
Flash Point: | 80.1 ºC |
Solubility: | 2.7 g/100 mL (20 ºC) in water |
Appearance: | off-white to light tan crystals or powder |
Hazard Symbols: | Xn,N |
Risk Codes: | 20/21/22-51/53-50 |
Safety: | 28-61-28A-24/25-60 |
Transport Information: | UN 2020 6.1/PG 3 |
PSA: | 20.23000 |
LogP: | 2.04560 |
Conditions | Yield |
---|---|
With sodium; diphenyldisulfane In 1-methyl-pyrrolidin-2-one for 0.5h; Heating; | 100% |
With calcium hydride; diphenyldisulfane In 1-methyl-pyrrolidin-2-one at 220℃; for 0.5h; | 99% |
With copper(I) oxide; sodium methylate In methanol at 185℃; for 12h; Autoclave; | 96% |
n-butyllithium
(4-Chlorophenoxy)dimethylsulfoxonium Tetrafluoroborate
A
n-butyl 4-chlorophenyl ether
C
4-chloro-phenol
Conditions | Yield |
---|---|
With 18O-labeled water In 1,2-dimethoxyethane at -11 - 25℃; Product distribution; Mechanism; | A 5% B 100% C 79% |
1,1'-sulfinylbisbenzene
A
2-monochlorophenol
B
diphenyl sulfide
C
4-chloro-phenol
Conditions | Yield |
---|---|
With hydrogenchloride; phenol In dichloromethane at 0 - 25℃; | A n/a B 100% C n/a |
1-methoxyl-4-(phenylsulfinyl)benzene
A
2-monochlorophenol
B
1-methoxy-4-(phenylsulfanyl)benzene
C
4-chloro-phenol
Conditions | Yield |
---|---|
With hydrogenchloride; phenol In dichloromethane at 0 - 25℃; | A n/a B 100% C n/a |
4-chlorophenyl 1-chloroethylcarbonate
A
4-chlorophenyl 1-thiocyanoethylcarbonate
B
4-chloro-phenol
Conditions | Yield |
---|---|
In formamide at 50℃; for 20h; | A 100% B n/a |
1-<(tert-butyldimethylsilyl)oxy>-4-chlorobenzene
4-chloro-phenol
Conditions | Yield |
---|---|
With potassium hydroxide In ethanol at 20℃; for 0.3h; | 99% |
With sodium phosphate dodecahydrate In N,N-dimethyl-formamide at 20℃; for 0.3h; | 98% |
With hafnium tetrakis(trifluoromethanesulfonate) In methanol at 20℃; for 8h; | 96% |
With P(MeNCH2CH2)3N In dimethyl sulfoxide at 80℃; for 24h; desilylation; | 94% |
Conditions | Yield |
---|---|
With 2,5-dimethylfuran; zinc(II) phthalocyanine; oxygen In tetrahydrofuran at 25℃; under 760.051 Torr; for 1.5h; Irradiation; Sealed tube; Schlenk technique; | 99% |
With water In tetrahydrofuran at 100℃; for 12h; | 99% |
With dihydrogen peroxide In acetonitrile at 30 - 35℃; for 0.0833333h; Schlenk technique; | 98% |
4-chlorophenoxytrimethylsilane
4-chloro-phenol
Conditions | Yield |
---|---|
With bismuth(lll) trifluoromethanesulfonate In methanol at 20℃; for 0.0333333h; | 99% |
With nano magnetic sulfated zirconia (Fe3O4 at ZrO2/SO42-) In neat (no solvent) at 20℃; for 0.75h; Green chemistry; | 91% |
With K5 In acetonitrile at 20℃; for 1.25h; | 5 % Chromat. |
With (NH4)8[CeW10O36]*20H2O In acetonitrile at 20℃; for 0.5h; | 55 %Chromat. |
Conditions | Yield |
---|---|
In water; N,N-dimethyl-formamide at 20℃; for 1h; | 99% |
Conditions | Yield |
---|---|
With glycolic Acid; copper hydroxide; sodium hydroxide In water; dimethyl sulfoxide at 120℃; for 6h; Inert atmosphere; Schlenk technique; | 99% |
Stage #1: 1-Chloro-4-iodobenzene With copper(l) iodide; cesiumhydroxide monohydrate; 1,3-diphenylpropanedione In water; dimethyl sulfoxide at 130℃; for 36h; Inert atmosphere; Stage #2: With hydrogenchloride In dichloromethane; water; dimethyl sulfoxide at 20℃; Inert atmosphere; chemoselective reaction; | 95% |
With copper(l) iodide; potassium hydroxide In water at 100℃; Inert atmosphere; | 94% |
Reported in EPA TSCA Inventory. Chlorophenol compounds are on the Community Right-To-Know List.
The 4-Chlorophenol, with the CAS registry number 106-48-9,is also known as 4-Hydroxychlorobenzene. It belongs to the product categories of Analytical Reagents;Analytical/Chromatography. This chemical's molecular formula is C6H5ClO and molecular weight is 128.56. Its EINECS number is 200-349-0.What's more,Its systematic name is 4-Chlorophenol.It is a off-white powder which is stable, but readily decomposed by moderately strong alkaline solutions. Corrodes iron and zinc and attacks some types of polymer. Incompatible with strong oxidizing agents.It is White crystals with a strong phenol odor Slightly soluble to soluble in water, depending on the isomer, and denser than water. Noncombustible. Used as an intermediate in organic synthesis of dyes and drugs.
Physical properties about 4-Chlorophenol are:
(1)ACD/LogP: 2.426; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 41.07; (6)ACD/BCF (pH 7.4): 40.7; (7)ACD/KOC (pH 5.5): 497.25; (8)ACD/KOC (pH 7.4): 493.09; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.575; (13)Molar Refractivity: 33.029 cm3; (14)Molar Volume: 99.814 cm3; (15)Surface Tension: 44.7470016479492 dyne/cm; (16)Density: 1.288 g/cm3; (17)Flash Point: 80.113 °C; (18)Enthalpy of Vaporization: 47.5 kJ/mol ; (19)Boiling Point: 219.999 °C at 760 mmHg; (20)Vapour Pressure: 0.0780000016093254 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES:Oc1ccc(Cl)cc1;
(2)Std. InChI:InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H;
(3)Std. InChIKey:WXNZTHHGJRFXKQ-UHFFFAOYSA-N.
Safety Information of 4-Chlorophenol:
The 4-Chlorophenol is harmful by inhalation, in contact with skin and if swallowed and toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.And it is very toxic to aquatic organisms.So it should avoid release to the environment. Refer to special instructions / safety data sheets. After contact with skin, wash immediately with plenty of soap-suds. When you use it , you should avoid contact with skin and eyes. This material and its container must be disposed of as hazardous waste.
The toxicity data of 4-Chlorophenol as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
human | TCLo | inhalation | 10gm/m3/8H (10000mg/m3) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: IRRITABILITY | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 29(10), Pg. 37, 1964. |
mammal (species unspecified) | LD50 | oral | 500mg/kg (500mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980. | |
mammal (species unspecified) | LD50 | skin | 1gm/kg (1000mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(10), Pg. 16, 1980. | |
mouse | LCLo | inhalation | 3200mg/m3/2H (3200mg/m3) | BRAIN AND COVERINGS: OTHER DEGENERATIVE CHANGES LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LIVER: OTHER CHANGES | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 57(7-8), Pg. 9, 1992. |
mouse | LD50 | intraperitoneal | 332mg/kg (332mg/kg) | Journal of Medicinal Chemistry. Vol. 18, Pg. 868, 1975. | |
mouse | LD50 | oral | 367mg/kg (367mg/kg) | BEHAVIORAL: EXCITEMENT BEHAVIORAL: COMA | Zhurnal Eksperimental'noi i Klinicheskoi Meditsiny. Journal of Experimental and Clinical Medicine. Vol. 25, Pg. 339, 1985. |
mouse | LD50 | unreported | 605mg/kg (605mg/kg) | AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: EXCITEMENT BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(1), Pg. 68, 1989. |
rat | LC50 | inhalation | 11mg/m3 (11mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 29(10), Pg. 37, 1964. | |
rat | LD50 | intraperitoneal | 281mg/kg (281mg/kg) | BEHAVIORAL: TREMOR BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | British Journal of Pharmacology and Chemotherapy. Vol. 13, Pg. 20, 1958. |
rat | LD50 | oral | 670mg/kg (670mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 2, Pg. 76, 1943. | |
rat | LD50 | skin | 1500mg/kg (1500mg/kg) | BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) SKIN AND APPENDAGES (SKIN): CORROSIVE: AFTER TOPICAL EXPOSURE | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 29(10), Pg. 37, 1964. |
rat | LD50 | subcutaneous | 1030mg/kg (1030mg/kg) | Federation Proceedings, Federation of American Societies for Experimental Biology. Vol. 2, Pg. 76, 1943. | |
rat | LD50 | unreported | 625mg/kg (625mg/kg) | AUTONOMIC NERVOUS SYSTEM: OTHER (DIRECT) PARASYMPATHOMIMETIC BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: EXCITEMENT | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 54(1), Pg. 68, 1989. |