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| CAS No.: | 88-04-0 |
|---|---|
| Name: | 4-Chloro-3,5-dimethylphenol |
| Article Data: | 34 |
| Molecular Structure: | |
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|
|
| Formula: | C8H9ClO |
| Molecular Weight: | 156.612 |
| Synonyms: | 3,5-Xylenol,4-chloro- (6CI,8CI);2-Chloro-5-hydroxy-1,3-dimethylbenzene;2-Chloro-5-hydroxy-m-xylene;4-Chloro-3,5-Xylenol;4-Chloro-3,5-dimethylphenol;4-Chloro-5,3-dimethylphenol;4-Chloro-m-xylenol;Benzytol;Camel;Camel(pesticide);Chloroxylenol;Desson;Dettol;Dettol (biocide);Ecotru;Espadol;Husept Extra;NSC 4971;Nipacide PX;Ottasept Extra;PCMX;Parametaxylenol;RBA 777;p-Chloro-3,5-xylenol;p-Chloro-m-Xylenol; |
| EINECS: | 201-793-8 |
| Density: | 1.183 g/cm3 |
| Melting Point: | 114-116 °C(lit.) |
| Boiling Point: | 246 °C at 760 mmHg |
| Flash Point: | 105.9 °C |
| Solubility: | 0.3 g/L (20 °C) in water |
| Appearance: | white or cream crystalline powder with a characteristic odour |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36/38-43 |
| Safety: | 24-37 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 20.23000 |
| LogP: | 2.66240 |
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| Conditions | Yield |
|---|---|
| With N-chloro-N-(benzenesulfonyl)benzenesulfonamide In acetonitrile at 20 - 25℃; for 0.166667h; Green chemistry; | 98.9% |
| With hydrogenchloride; copper(II) choride dihydrate; oxygen; sodium chloride In 1,2-dichloro-ethane at 80℃; under 3750.38 Torr; Temperature; Solvent; Reagent/catalyst; Autoclave; | 97.2% |
| With iron(III) chloride; N-chloro-succinimide; 1-butyl-3-methylimidazolium trifluoromethanesulfonimide In tetrahydrofuran at 60℃; for 12h; Inert atmosphere; regioselective reaction; | 76% |
| Conditions | Yield |
|---|---|
| Kaninchen-Organismus; | |
| With boron tribromide In dichloromethane at 0℃; for 2h; |
- 22012-58-4
4-chloro-3, 5, dimethyl phenyl acetate
- 88-04-0
4-Chloro-3,5-dimethylphenol
| Conditions | Yield |
|---|---|
| Kaninchen-Organismus; |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride; chloroform | |
| With iron(III) chloride; 1,2-dithiacyclooctane; sulfuryl dichloride In dichloromethane at 20℃; for 4h; Reagent/catalyst; regioselective reaction; | A 89 %Chromat. B 7.6 %Chromat. |
| With 1,3-dichloro-5,5-dimethylhydantoin; diisopropylamine hydrochloride In toluene at 0℃; for 4h; Darkness; Overall yield = 86 %; regioselective reaction; |
- 88-04-0
4-Chloro-3,5-dimethylphenol
| Conditions | Yield |
|---|---|
| With hydrogenchloride at 98℃; Kinetics; Mechanism; Thermodynamic data; E(activ.), ΔS(excit.); |
| Conditions | Yield |
|---|---|
| In benzonitrile at 25℃; Equilibrium constant; ionic strength 0.1 M; |
| Conditions | Yield |
|---|---|
| In benzonitrile at 25℃; Equilibrium constant; ionic strength 0.1 M; |
- 108-68-9
3,5-Dimethylphenol
A
- 88-04-0
4-Chloro-3,5-dimethylphenol
B
- 133-53-9
2,4-dichloro-3,5-dimethylphenol
| Conditions | Yield |
|---|---|
| With N-chlorotriethylammonium chloride In trifluoroacetic acid Ambient temperature; Yield given. Yields of byproduct given; |
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Specification
The 4-Chloro-3,5-xylenol is an organic compound with the formula C8H9ClO. The IUPAC name of this chemical is 4-chloro-3,5-dimethylphenol. With the CAS registry number 88-04-0, it is also named as 2-Chloro-5-hydroxy-1,3-dimethylbenzene. The product's category is Categories: Phenoles and Thiophenoles. Besides, it is a white or cream crystalline powder with a characteristic odour, which should be stored in a cool, dry place at temperature of 2 - 8 °C. It used as Antiseptic and germicide.
Physical properties about 4-Chloro-3,5-xylenol are: (1)ACD/LogP: 3.35; (2)ACD/LogD (pH 5.5): 3.35; (3)ACD/LogD (pH 7.4): 3.34; (4)ACD/BCF (pH 5.5): 205.53; (5)ACD/BCF (pH 7.4): 204.65; (6)ACD/KOC (pH 5.5): 1574.57; (7)ACD/KOC (pH 7.4): 1567.83; (8)#H bond acceptors: 1; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 20.23 Å2; (12)Index of Refraction: 1.558; (13)Molar Refractivity: 42.67 cm3; (14)Molar Volume: 132.3 cm3; (15)Polarizability: 16.91×10-24cm3; (16)Surface Tension: 40.2 dyne/cm; (17)Density: 1.183 g/cm3; (18)Flash Point: 105.9 °C; (19)Enthalpy of Vaporization: 50.27 kJ/mol; (20)Boiling Point: 246 °C at 760 mmHg; (21)Vapour Pressure: 0.0177 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5 - dichloro-dimethyl phenol and acid, also can be prepared by 3,5 - dimethyl phenol and chlorine catalyzed by zinc.
Uses of 4-Chloro-3,5-xylenol: it can be used to produce 2,6-bis-bromomethyl-4-chloro-3,5-dimethyl-phenol. It will need reagent HBr(g) and solvent acetic acid with reaction time of 30 min. The yield is about 57%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and may cause sensitisation by skin contact. Besides, this chemical is irritating to eyes and skin. When you are using it, wear suitable gloves and avoid contact with skin.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=CC(=CC(=C1Cl)C)O
(2)InChI: InChI=1S/C8H9ClO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
(3)InChIKey: OSDLLIBGSJNGJE-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 115gm/kg (115000mg/kg) | Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 41, Pg. 595, 1952. | |
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: ATAXIA GASTROINTESTINAL: OTHER CHANGES | Science Reports of the Research Institutes, Tohoku University, Series C: Medicine. Vol. 36(1-4), Pg. 10, 1989. |
| rat | LD50 | oral | 3830mg/kg (3830mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES GASTROINTESTINAL: OTHER CHANGES KIDNEY, URETER, AND BLADDER: OTHER CHANGES | Journal of the American College of Toxicology. Vol. 4(5), Pg. 147, 1985. |
| women | LDLo | oral | 6mL/kg (6mL/kg) | VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION KIDNEY, URETER, AND BLADDER: URINE VOLUME DECREASED | Postgraduate Medical Journal. Vol. 53, Pg. 229, 1977. |