CAS No.95-25-0,Chlorzoxazone Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	95-25-0
Name:	Chlorzoxazone
Article Data:	60

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

Synthetic route

: 673-32-5
1-Phenylprop-1-yne

: 95-25-0
chlorzoxazone

: 5-chloro-3-cinnamylbenzo[d]oxazol-2(3H)-one

Conditions

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

: 6-Hydroxychlorzoxazone

Conditions

Conditions	Yield
With human liver microsome at 37℃; for 0.333333h; pH=7.4; Enzyme kinetics; Oxidation; Enzymatic reaction;

: 95-25-0
chlorzoxazone

: 95-85-2
2-hydroxy-5-chloro-aniline

Conditions

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

Conditions	Yield
With bromine In diethyl ether; N,N-dimethyl-formamide	4.4 g (93%)

...Expand

: 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

Conditions	Yield
With potassium carbonate In acetone; toluene	10.5 g (86%)

Downstream Products

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Consensus Reports

Reported in EPA TSCA Inventory.

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%.

Chlorzoxazone is prepared by reaction of 5-chloro-2-hydroxy-benzamide.

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%.

Chlorzoxazone is used to produce 5-chloro-3-(2-pyridin-2-yl-ethyl)-3H-benzooxazol-2-one by reaction with 2-vinyl-pyridine.

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.