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| CAS No.: | 95-25-0 |
|---|---|
| Name: | Chlorzoxazone |
| Molecular Structure: | |
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| Formula: | C7H4ClNO2 |
| Molecular Weight: | 169.567 |
| Synonyms: | Paraflex;Parafon ForteDSC;Pathorysin;Solaxin;2-Benzoxazolinone,5-chloro- (6CI,7CI,8CI);2-Hydroxy-5-chlorobenzoxazole;5-Chloro-1,3-benzoxazol-2(3H)-one;5-Chloro-2(3H)-benzoxazolone;5-Chloro-2-benzoxazolinone;5-Chloro-2-benzoxazolol;5-Chloro-2-benzoxazolone;5-Chloro-2-hydroxybenzoxazole;5-Chloro-2-oxo-3H-benzoxazole;5-Chloro-3H-benzoxazol-2-one;5-Chlorobenzoxazolidone;5-Chlorobenzoxazolone;Biomioran;Chloroxazone;Chlorzoxazon;Chlorzoxazone;Escoflex;Mioran;Miotran;Myoflexin;Myoflexine;NSC 26189;Neoflex; |
| EINECS: | 202-403-9 |
| Density: | 1.486 g/cm3 |
| Melting Point: | 191-192 °C |
| Boiling Point: | 336.9 °C at 760 mmHg |
| Flash Point: | 157.5 °C |
| Solubility: | 0.1 g/100 mL in water |
| Appearance: | White to off-white solid |
| Hazard Symbols: |
 Xn,  T,  Xi
|
| Risk Codes: | 22-36/37/38-20/21/22 |
| Safety: | 26-36-24/25-37/39 |
| PSA: | 46.26000 |
| LogP: | 2.18680 |
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| Conditions | Yield |
|---|---|
| With triphenylphosphine; bis(dibenzylideneacetone)-palladium(0); 3-chlorobenzoate In 1,4-dioxane at 140℃; Sealed tube; Inert atmosphere; | 88% |
- 95-25-0
chlorzoxazone
| Conditions | Yield |
|---|---|
| With human liver microsome at 37℃; for 0.333333h; pH=7.4; Enzyme kinetics; Oxidation; Enzymatic reaction; |
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 60℃; Kinetics; Further Variations:; Temperatures; | |
| With water for 2h; Heating; |
- 123-91-1
1,4-dioxane
- 709-63-7
1-(4-trifluoromethylphenyl)ethanone
- 95-25-0
chlorzoxazone
- 202823-06-1
5-chloro-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-(3H)-benzoxazolone
| Conditions | Yield |
|---|---|
| With bromine In diethyl ether; N,N-dimethyl-formamide | 4.4 g (93%) |
- 106-96-7
propargyl bromide
- 95-25-0
chlorzoxazone
- 142429-03-6
5-chloro-3-(prop-2-yn-1-yl)-1,3-benzoxazol-2(3H)-one
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone; toluene | 10.5 g (86%) |
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Consensus Reports
Specification
The Chlorzoxazone with CAS registry number of 95-25-0 is also known as 2-Benzoxazolol, 5-chloro-. The IUPAC name is 5-Chloro-3H-1,3-benzoxazol-2-one. It belongs to product categories of Oxazole&Isoxazole; Intermediates & Fine Chemicals; Pharmaceuticals. Its EINECS registry number is 202-403-9. In addition, the formula is C7H4ClNO2 and the molecular weight is 169.57. This chemical should be stored in sealed containers in cool, dry place and away from oxidizing agents.
Physical properties about Chlorzoxazone are: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.19; (4)ACD/LogD (pH 7.4): 2.15; (5)ACD/BCF (pH 5.5): 27.16; (6)AACD/KOC (pH 7.4): 340.79; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 0; (10)Index of Refraction: 1.603; (11)Molar Refractivity: 39.18 cm3; (12)Molar Volume: 114 cm3; (13)Surface Tension: 50 dyne/cm; (14)Density: 1.486 g/cm3; (15)Flash Point: 157.5 °C; (16)Enthalpy of Vaporization: 60.3 kJ/mol; (17)Boiling Point: 336.9 °C at 760 mmHg; (18)Vapour Pressure: 5.58E-05 mmHg at 25 °C.
Preparation of Chlorzoxazone: it is prepared by reaction of 5-chloro-2-hydroxy-benzamide. The reaction needs reagents iodobenzene diacetate, KOH and solvent methanol at the temperature of 0 °C. The yield is about 68%.
Uses of Chlorzoxazone: it is used to produce 5-chloro-3-(2-pyridin-2-yl-ethyl)-3H-benzooxazol-2-one by reaction with 2-vinyl-pyridine. The reaction occurs at 150 °C for 2 hours. The yield is about 91%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. It is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing, gloves and eye/face protection. Besides, Avoid contact with skin and eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC2=C(C=C1Cl)NC(=O)O2
2. InChI: InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
3. InChIKey: TZFWDZFKRBELIQ-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| hamster | LD50 | intraperitoneal | 166mg/kg (166mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Journal of Pharmacology and Experimental Therapeutics. Vol. 129, Pg. 75, 1960. |
| hamster | LD50 | oral | 662mg/kg (662mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Journal of Pharmacology and Experimental Therapeutics. Vol. 129, Pg. 75, 1960. |
| mammal (species unspecified) | LD50 | intraperitoneal | 550mg/kg (550mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) | Chimica Therapeutica. Vol. 6, Pg. 65, 1971. |
| man | TDLo | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA | American Journal of Emergency Medicine. Vol. 16, Pg. 393, 1998. |
| mouse | LD50 | intraperitoneal | 50mg/kg (50mg/kg) | National Technical Information Service. Vol. AD277-689, | |
| mouse | LD50 | oral | 440mg/kg (440mg/kg) | Arzneimittel-Forschung. Drug Research. Vol. 17, Pg. 242, 1967. | |
| mouse | LD50 | subcutaneous | 170mg/kg (170mg/kg) | BEHAVIORAL: ANTICONVULSANT | Acta Pharmacologica et Toxicologica. Vol. 19, Pg. 247, 1962. |
| rat | LD50 | intraperitoneal | 150mg/kg (150mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Journal of Pharmacology and Experimental Therapeutics. Vol. 129, Pg. 75, 1960. |
| rat | LD50 | oral | 763mg/kg (763mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: ATAXIA | Journal of Pharmacology and Experimental Therapeutics. Vol. 129, Pg. 75, 1960. |