Product Name

  • Name

    Chlorzoxazone

  • EINECS 202-403-9
  • CAS No. 95-25-0
  • Article Data60
  • CAS DataBase
  • Density 1.486 g/cm3
  • Solubility 0.1 g/100 mL in water
  • Melting Point 191-192 °C
  • Formula C7H4ClNO2
  • Boiling Point 336.9 °C at 760 mmHg
  • Molecular Weight 169.567
  • Flash Point 157.5 °C
  • Transport Information
  • Appearance White to off-white solid
  • Safety 26-36-24/25-37/39
  • Risk Codes 22-36/37/38-20/21/22
  • Molecular Structure Molecular Structure of 95-25-0 (Chlorzoxazone)
  • Hazard Symbols HarmfulXn, ToxicT, IrritantXi
  • 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;
  • PSA 46.26000
  • LogP 2.18680

Synthetic route

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

1-Phenylprop-1-yne

chlorzoxazone
95-25-0

chlorzoxazone

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

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

Conditions
ConditionsYield
With triphenylphosphine; bis(dibenzylideneacetone)-palladium(0); 3-chlorobenzoate In 1,4-dioxane at 140℃; Sealed tube; Inert atmosphere;88%
chlorzoxazone
95-25-0

chlorzoxazone

6-Hydroxychlorzoxazone

6-Hydroxychlorzoxazone

Conditions
ConditionsYield
With human liver microsome at 37℃; for 0.333333h; pH=7.4; Enzyme kinetics; Oxidation; Enzymatic reaction;
chlorzoxazone
95-25-0

chlorzoxazone

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

2-hydroxy-5-chloro-aniline

Conditions
ConditionsYield
With sodium hydroxide at 60℃; Kinetics; Further Variations:; Temperatures;
With water for 2h; Heating;
1,4-dioxane
123-91-1

1,4-dioxane

1-(4-trifluoromethylphenyl)ethanone
709-63-7

1-(4-trifluoromethylphenyl)ethanone

chlorzoxazone
95-25-0

chlorzoxazone

5-chloro-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-(3H)-benzoxazolone
202823-06-1

5-chloro-3-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-(3H)-benzoxazolone

Conditions
ConditionsYield
With bromine In diethyl ether; N,N-dimethyl-formamide4.4 g (93%)
...Expand
propargyl bromide
106-96-7

propargyl bromide

chlorzoxazone
95-25-0

chlorzoxazone

5-chloro-3-(prop-2-yn-1-yl)-1,3-benzoxazol-2(3H)-one
142429-03-6

5-chloro-3-(prop-2-yn-1-yl)-1,3-benzoxazol-2(3H)-one

Conditions
ConditionsYield
With potassium carbonate In acetone; toluene10.5 g (86%)

Chlorzoxazone Consensus Reports

Reported in EPA TSCA Inventory.

Chlorzoxazone 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.
       

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