CAS No.15687-27-1,Ibuprofen Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	15687-27-1
Name:	Ibuprofen
Article Data:	259

Formula:	C₁₃H₁₈O₂
Molecular Weight:	206.285
Synonyms:	Benzeneacetic acid, .alpha.-methyl-4- (2-methylpropyl)-;2-(4-Isobutylphenyl)propanoic acid;(.+ -.)-2-(p-Isobutylphenyl)propionic acid;Benzeneacetic acid,R-methyl-4-(2-methylpropyl)-;2-(4-Isobutylphenyl)propionic Acid;Motrin;(2RS)-2-[4-(2-methylpropyl)phenyl]propanoic acid;(4-Isobutylphenyl)-alpha-methylacetic acid;(+-)-ibuprofen;(+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid;
EINECS:	239-784-6
Density:	1.029 g/cm³
Melting Point:	77-78 °C(lit.)
Boiling Point:	319.6 °C at 760 mmHg
Flash Point:	216.7 °C
Solubility:	insoluble in water
Appearance:	Colourless, crystalline solid
Hazard Symbols:	Xn,N
Risk Codes:	22-63-51/53
Safety:	61-36/37
PSA:	37.30000
LogP:	3.07320

Synthetic route

: 51146-56-6
(S)-ibuprofen

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With 1,8-diazabicyclo[5.4.0]undec-7-ene at 110℃; for 5h; Racemization;	100%
With triethylamine at 110℃; for 5h; Product distribution; Further Variations:; Reagents; Temperatures; Racemization;
at 230℃; for 4h; Kinetics; Time; Temperature; Inert atmosphere;

: 68064-52-8
S-methyl 2-(4-isobutylphenyl)thiopropionate

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With potassium hydroxide In acetone for 2h; Heating;	100%

: 201230-82-2
carbon monoxide

: 62049-65-4
S-(-)-1-(-)-[4-isobutylphenyl]-chloroethane

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With hydrogenchloride; water; triphenylphosphine; 1% Rh/C In butanone at 115℃; under 41372.9 Torr;	99%
With hydrogenchloride; water; triphenylphosphine; 1% Ni/C In butanone at 115℃; under 41372.9 Torr;	99%
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% Ni/ZSM 5 In butanone at 115℃; under 41372.9 Torr;	99%

: 201230-82-2
carbon monoxide

: 40150-92-3
1-(4-isobutylphenyl)ethanol

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% Ni/ZSM 5 In butanone at 115℃; under 41372.9 Torr;	99%
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% Pd/C In butanone at 115℃; under 41372.9 Torr;	99%
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% Ni/C In toluene at 115℃; under 41372.9 Torr;	99.2%

: 201230-82-2
carbon monoxide

: 63444-56-4
p-isobutylstyrene

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% platinum on carbon In butanone at 115℃; under 41372.9 Torr;	99%
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% Co/C In butanone at 115℃; under 41372.9 Torr;	99%
With water; toluene-4-sulfonic acid; triphenylphosphine; lithium chloride; 1% Rh/C In butanone at 115℃; under 41372.9 Torr;	98.8%

: 86618-05-5
tert-butyl 2-(4-isobutylphenyl)propanoate

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With trifluoroacetic acid In dichloromethane at 20℃; for 12h;	99%
With trifluoroacetic acid In dichloromethane at 23℃; for 45h; Inert atmosphere; Sealed tube;	115 mg
With hydrogenchloride; water at 20℃; for 16h; Inert atmosphere;	9.5 mg

: 2-(1-bromoethyl)-2-p-butylphenyl-1,3-epoxypentane

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
Stage #1: 2-(1-bromoethyl)-2-p-butylphenyl-1,3-epoxypentane With zinc 2-(6-methoxylnaphthyl)propionate In toluene for 3h; Reflux; Stage #2: With sodium hydroxide In toluene for 3.5h; Reflux; Stage #3: With water; pyrographite In toluene for 0.5h; Reflux;	97.2%

5%-palladium charcoal: 5%-palladium charcoal

: 6448-14-2
2-(4-isobutylphenyl)acrylic acid

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
In ethanol	97.1%
In ethanol

: 41283-72-1
ibuprofen ethyl ester

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
With water; sodium hydroxide In 1,4-dioxane at 60℃; for 2h; pH=10 - 14;	97%
With sodium hydroxide In methanol for 4h; Heating;	90%
With hydrogenchloride; sodium hydroxide 1.) reflux;	88%

: 31469-22-4
1,1-bis(trimethylsilyloxy)prop-1-ene

: 2051-99-2
1-bromo-4-isobutylbenzene

: 15687-27-1
ibuprofen

Conditions

Conditions	Yield
Stage #1: 1-bromo-4-isobutylbenzene With zinc(II) fluoride; tri-tert-butyl phosphine; bis(dibenzylideneacetone)-palladium(0) In toluene for 0.666667h; Inert atmosphere; Stage #2: 1,1-bis(trimethylsilyloxy)prop-1-ene In tetrahydrofuran; N,N-dimethyl-formamide; toluene at 80℃; for 12h; Sealed tube; Inert atmosphere;	96%

Raw Materials

108-30-5

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Chemistry

IUPAC Name: 2-[4-(2-Methylpropyl)phenyl]propanoic acid
Molecular Formula: C₁₃H₁₈O₂
Molecular Weight: 206.28
Molecular Structure:
H bond acceptors: 2
H bond donors: 1
Freely Rotating Bonds: 4
Polar Surface Area: 26.3 Å²
Index of Refraction: 1.518
Molar Refractivity: 60.77 cm³
Molar Volume: 200.3 cm³
Surface Tension: 38 dyne/cm
Density: 1.029 g/cm³
Flash Point: 216.7 °C
Melting Point: 77-78 °C(lit.)
Enthalpy of Vaporization: 59.25 kJ/mol
Boiling Point: 319.6 °C at 760 mmHg
Vapour Pressure: 0.000139 mmHg at 25°C
Appearance: Colourless, Crystalline Solid
Water Solubility: insoluble
Stability: Stable. Combustible. Incompatible with strong oxidizing agents
Appearance: Colourless, Crystalline Solid
SMILES: O=C(O)C(c1ccc(cc1)CC(C)C)C
InChI: InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
InChIKey: HEFNNWSXXWATRW-UHFFFAOYAB
Std. InChI: InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)
Std. InChIKey: HEFNNWSXXWATRW-UHFFFAOYSA-N
Product Categories of Ibuprofen (CAS NO.15687-27-1): Active Pharmaceutical Ingredients;API;APIs;Inhibitors;Intermediates & Fine
Chemicals;Pharmaceuticals;API's;Lipid signaling

History

Ibuprofen was derived from propionic acid by the research arm of Boots Group during the 1960s. The drug was launched as a treatment for rheumatoid arthritis in the United Kingdom in 1969, and in the United States in 1974. Famously, it is recorded that Dr. Adams initially tested his drug on a hangover. He was subsequently awarded an OBE in 1987.

Uses

Ibuprofen (CAS NO.15687-27-1) can be available in topical gel form which is absorbed through the skin, and can be used for sports injuries, with less risk of digestive problems. Ibuprofen is sometimes used for the treatment of acne, because of its anti-inflammatory properties.

Production

Ibuprofen(15687-27-1) can be synthesized from isobutylbenzene by a Friedel-Crafts acylation with acetyl chloride, followed by formation of a cyanohydrin. Treatment with hydrogen iodide and phosphorus reduces the benzylic hydroxyl to a hydrogen and hydrolyzes the nitrile to a carboxylic acid.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
child	LDLo	oral	469mg/kg (469mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Annals of Emergency Medicine. Vol. 15, Pg. 1308, 1986.
child	TDLo	oral	480mg/kg/17D- (480mg/kg)	LIVER: "HEPATITIS (HEPATOCELLULAR NECROSIS), DIFFUSE"	Journal of Pediatrics. Vol. 90, Pg. 657, 1977.
child	TDLo	oral	500mg/kg (500mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"	Annals of Pharmacotherpy. Vol. 31, Pg. 432, 1997.
guinea pig	LD50	oral	495mg/kg (495mg/kg)		Archives of Toxicology, Supplement. Vol. 7, Pg. 365, 1984.
hamster	LD50	oral	1690mg/kg (1690mg/kg)		Archives of Toxicology, Supplement. Vol. 7, Pg. 365, 1984.
mammal (species unspecified)	LD50	oral	1gm/kg (1000mg/kg)		Acta Poloniae Pharmaceutica. For English translation, see APPFAR. Vol. 42, Pg. 545, 1985.
man	LDLo	oral	171mg/kg (171mg/kg)	BEHAVIORAL: GENERAL ANESTHETIC VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION	British Medical Journal. Vol. 281, Pg. 1458, 1980.
man	TDLo	oral	120mg/kg/W-I (120mg/kg)	SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	New York State Journal of Medicine. Vol. 78, Pg. 1239, 1978.
man	TDLo	oral	180mg/kg/3W-I (180mg/kg)	LIVER: "JAUNDICE, CHOLESTATIC"	American Journal of Gastroenterology. Vol. 91, Pg. 1626, 1996.
man	TDLo	oral	429mg/kg (429mg/kg)	LUNGS, THORAX, OR RESPIRATION: RESPIRATORY OBSTRUCTION KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"	Journal of Toxicology, Clinical Toxicology. Vol. 32, Pg. 315, 1994.
man	TDLo	oral	800mg/kg (800mg/kg)	BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Postgraduate Medical Journal. Vol. 69, Pg. 575, 1993.
man	TDLo	oral	1028mg/kg (1028mg/kg)	KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"	American Journal of Emergency Medicine. Vol. 13, Pg. 375, 1995.
mouse	LD50	intraperitoneal	320mg/kg (320mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Toxicology and Applied Pharmacology. Vol. 15, Pg. 310, 1969. Link to PubMed
mouse	LD50	oral	740mg/kg (740mg/kg)	BEHAVIORAL: ANALGESIA	Pharmaceutical Chemistry Journal Vol. 14, Pg. 119, 1980.
mouse	LD50	rectal	620mg/kg (620mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Oyo Yakuri. Pharmacometrics. Vol. 24, Pg. 415, 1982.
mouse	LD50	subcutaneous	395mg/kg (395mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 24, Pg. 415, 1982.
rabbit	LD50	oral	1400mg/kg (1400mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 32, Pg. 1032, 1990.
rabbit	LD50	rectal	830mg/kg (830mg/kg)		Gekkan Yakuji. Pharmaceuticals Monthly. Vol. 32, Pg. 1032, 1990.
rat	LD50	intraperitoneal	626mg/kg (626mg/kg)	BEHAVIORAL: ANALGESIA	Arzneimittel-Forschung. Drug Research. Vol. 27, Pg. 1006, 1977.
rat	LD50	oral	636mg/kg (636mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 34, Pg. 280, 1984.
rat	LD50	rectal	530mg/kg (530mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY)	Oyo Yakuri. Pharmacometrics. Vol. 24, Pg. 415, 1982.
rat	LD50	subcutaneous	740mg/kg (740mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 24, Pg. 415, 1982.
women	TDLo	oral	8mg/kg (8mg/kg)	BEHAVIORAL: HEADACHE	JAMA, Journal of the American Medical Association. Vol. 239, Pg. 1062, 1978.
women	TDLo	oral	132mg/kg/6D-I (132mg/kg)	BLOOD: THROMBOCYTOPENIA	British Journal of Clinical Practice. Vol. 48, Pg. 51, 1994.
women	TDLo	unreported	96mg/kg/3D-I (96mg/kg)	SENSE ORGANS AND SPECIAL SENSES: DIPLOPIA: EYE	JAMA, Journal of the American Medical Association. Vol. 248, Pg

Safety Profile

Hazard Codes: Harmful Xn, Dangerous N
Risk Statements: 22-63-51/53
R22: Harmful if swallowed
R63: Possible risk of harm to the unborn child
R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements: 61-36/37
S61: Avoid release to the environment. Refer to special instructions safety data sheet
S36/37: Wear suitable protective clothing and gloves
RIDADR: 2811
WGK Germany: 3
RTECS: MU6640000
HazardClass: 6.1(b)
PackingGroup: III

Specification

Ibuprofen (CAS NO.15687-27-1), its Synonyms are (+-)-2-(p-Isobutylphenyl)propionic acid ; (+-)-Ibuprofen ; (+-)-alpha-Methyl-4-(2-methylpropyl)benzeneacetic acid ; (+-)-p-Isobutylhydratropic acid ; (4-Isobutylphenyl)-alpha-methylacetic acid ; Acide (isobutyl-4-phenyl)-2 propionique ; Benzeneacetic acid, alpha-methyl-4-(2-methylpropyl)- ; p-Isobutyl-2-phenylpropionic acid .