Name: Haloperidol
SKU: 52-86-8

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Basic Information

Molecular Structure:
CAS No.:	52-86-8
Name:	Haloperidol

Formula:	C₂₁H₂₃ClFNO₂
Molecular Weight:	375.871
Synonyms:	Butyrophenone,4-[4-(p-chlorophenyl)-4-hydroxypiperidino]-4'-fluoro- (6CI,8CI);4-(4-(4-Chlorophenyl)-4-hydroxy-1-piperidinyl)-1-(4-fluorophenyl)-1-butanone;4-(4-Hydroxy-4'-chloro-4-phenylpiperidino)-4'-fluorobutyrophenone;Aloperidin;Bioperidolo;Brotopon;Dozic;Einalon S;Eukystol;Haldol;Haloperin;Keselan;McN-JR 1625;NSC 615296;Peluces;Serenace;Serenelfi;g-[4-(p-Chlorphenyl)-4-hydroxypiperidino]-p-fluorbutyrophenone;
EINECS:	200-155-6
Density:	1.239 g/cm³
Melting Point:	152 °C
Boiling Point:	529.034 °C at 760 mmHg
Flash Point:	273.75 °C
Solubility:	2.058mg/L(22.5 oC)
Appearance:	white crystalline powder
Hazard Symbols:	T
Risk Codes:	60-61-25-36/37/38-43
Safety:	53-26-36/37/39-45
Transport Information:	UN 2811 6.1/PG 3
PSA:	40.54000
LogP:	4.36350

Synthetic route

: 150717-69-4
4-(4-chlorophenyl)-1-<4-(4-nitrophenyl)-4-oxobutyl>-4-piperidinol

: 52-86-8
haloperidol

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In dimethyl sulfoxide at 160℃; for 0.166667h; Inert atmosphere; Microwave irradiation; Anhydrous conditions;	99%
With hydrogen fluoride; potassium oxalate; potassium carbonate; [2.2.2]cryptande	65%
With hydrogen fluoride; potassium oxalate; potassium carbonate; [2.2.2]cryptande In dimethyl sulfoxide at 160℃; for 0.333333h;	60%

: 39512-49-7
4-(4-chlorophenyl)-4-hydroxypiperidine

: 3874-54-2
4-(4-fluorophenyl)-4-oxo-n-butyl chloride

: 52-86-8
haloperidol

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetonitrile at 75℃; for 24h; Temperature;	88%
With potassium iodide In toluene for 45h; Reflux;	85%
With potassium iodide In toluene at 130℃; for 45h; Sealed tube;	79%

: 56660-99-2
4-<4-(4-chlorophenyl)-4-hydroxypiperidino>-1,1-ethylenedioxy-1-(4-fluorophenyl)butane

: 52-86-8
haloperidol

Conditions

Conditions	Yield
With hydrogenchloride In methanol for 6h; Heating;	65%
With hydrogenchloride In methanol for 2h; Heating;	65%

: 132993-23-8
4-fluorophenyl trifluoromethanesulfonate

: 4-(4-chlorophenyl)-1-(4-hydroxybutyl)piperidin-4-ol

: 52-86-8
haloperidol

Conditions

Conditions	Yield
With 2,2,6,6-tetramethyl-piperidine; bis(1,5-cyclooctadiene)nickel (0); acetone; [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine] In toluene at 130℃; for 20h; Inert atmosphere;	37%

: 59995-68-5
Chlorohaloperidol

: 52-86-8
haloperidol

Conditions

Conditions	Yield
With hydrogen fluoride; tetra(n-butyl)ammonium hydroxide

: 39512-49-7
4-(4-chlorophenyl)-4-hydroxypiperidine

: 52-86-8
haloperidol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / acetic acid; NaCNBH3 / methanol / 30 h / 20 °C 2: 65 percent / conc. HCl / methanol / 2 h / Heating View Scheme
Multi-step reaction with 2 steps 1: K2CO3, KI / dimethylformamide / 17.5 h / 100 °C 2: 65 percent / conc. HCl / methanol / 6 h / Heating View Scheme
Multi-step reaction with 2 steps 1: potassium iodide / toluene / 48 h / Reflux; Inert atmosphere 2: bis(1,5-cyclooctadiene)nickel (0); [2-((diphenylphospino)methyl)-2-methyl-1,3-propanediyl]bis[diphenylphosphine]; acetone; 2,2,6,6-tetramethyl-piperidine / toluene / 20 h / 130 °C / Inert atmosphere View Scheme

: 39560-31-1
methyl 3-(4-fluorobenzoyl)-propionate

: 52-86-8
haloperidol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 83 percent / p-TsOH / benzene / 20 h / Heating 2: 93 percent / DIBAL-H / CH2Cl2; tetrahydrofuran / 1 h / -78 °C 3: 78 percent / acetic acid; NaCNBH3 / methanol / 30 h / 20 °C 4: 65 percent / conc. HCl / methanol / 2 h / Heating View Scheme

: 847025-06-3
3-[2-(4-fluorophenyl)-[1,3]dioxolan-2-yl]propionaldehyde

: 52-86-8
haloperidol

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / acetic acid; NaCNBH3 / methanol / 30 h / 20 °C 2: 65 percent / conc. HCl / methanol / 2 h / Heating View Scheme

: 847025-05-2
3-[2-(4-fluorophenyl)-[1,3]dioxolan-2-yl]propionic acid methyl ester

: 52-86-8
haloperidol

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 93 percent / DIBAL-H / CH2Cl2; tetrahydrofuran / 1 h / -78 °C 2: 78 percent / acetic acid; NaCNBH3 / methanol / 30 h / 20 °C 3: 65 percent / conc. HCl / methanol / 2 h / Heating View Scheme

: 57189-90-9
(4-aminophenyl)(cyclopropyl)methanone

: 52-86-8
haloperidol

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 1) HBF4, NaNO2, 2) Cu, NaNO2 / 1) H2O, 30 min, 2) H2O, 1 h 2: 75 percent / conc. HCl / methanol / 0.5 h / 120 °C 3: 31 percent / KI / toluene / 100 - 110 °C 4: 60 percent / HF, potassium carbonate, potassium oxalate, kryptofix 222 / dimethylsulfoxide / 0.33 h / 160 °C View Scheme

Raw Materials

Downstream Products

403-42-9

107-02-8

108-90-7

459-57-4

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Consensus Reports

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Specification

The Haloperidol, with the CAS registry number 52-86-8 and EINECS registry number 200-155-6, has the systematic name of 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one. It is a kind of white crystalline powder, and belongs to the following product categories: Organics; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals; Dopamine receptor; Dopamine. The molecular formula of this chemical is C₂₁H₂₃ClFNO₂.

The physical properties of Haloperidol are as following: (1)ACD/LogP: 3.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.232; (4)ACD/LogD (pH 7.4): 2.931; (5)ACD/BCF (pH 5.5): 1.261; (6)ACD/BCF (pH 7.4): 63.047; (7)ACD/KOC (pH 5.5): 7.871; (8)ACD/KOC (pH 7.4): 393.605; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 40.54 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 101.012 cm³; (15)Molar Volume: 303.279 cm³; (16)Polarizability: 40.044×10^-24cm³; (17)Surface Tension: 47.906 dyne/cm; (18)Density: 1.239 g/cm³; (19)Flash Point: 273.75 °C; (20)Enthalpy of Vaporization: 84.63 kJ/mol; (21)Boiling Point: 529.034 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation of Haloperidol: It can be prepared by the condensation of 4-chlorophenyl-4-hydroxypiperidine with γ-chloro-p-Fluorophenyl methyl ethyl ketone. And the intermediate γ-chloro-fluoro-butanone can be prepared by fluorobenzene, γ-butyrolactone and thionyl chloride.

Uses of Haloperidol: It is an effective agent in treatment of symptoms associated with schizophrenia, and it is also used in the control of the symptoms of: (1)Acute psychosis; (2)Acute manic phases until the concomitantly given first-line drugs; (3)Otherwise uncontrollable severe behavioral disorders in children and adolescents; (4)Agitation and confusion associated with cerebral sclerosis; (5)Adjunctive treatment of alcohol and opioid withdrawal; (6)Treatment of nausea, vomiting, and delirium in palliative care; (7)Treatment of neurological disorders such as tic disorders; (8)Tourette syndrome, and chorea; (9)Treatment of severe nausea/emesi; (10)Adjunctive treatment of severe chronic pain, always together with analgesics; (11)Therapeutic trial in personality disorders; (12)Also used in the treatment of intractable hiccups.

You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin, and it is also toxic if swallowed. And it may cause sensitization by skin contact. What's more, it may impair fertility and harm to the unborn child. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); Avoid exposure - obtain special instruction before use.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(ccc1C(=O)CCCN2CCC(CC2)(c3ccc(cc3)Cl)O)F
(2)InChI: InChI=1/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
(3)InChIKey: LNEPOXFFQSENCJ-UHFFFAOYAL

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LD50	subcutaneous	> 2500ug/kg (2.5mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 932, 1961.
child	TDLo	oral	72ug/kg (0.072mg/kg)	BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	American Journal of Psychiatry. Vol. 143, Pg. 1176, 1985.
child	TDLo	unreported	375ug/kg/3D (0.375mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)	Lancet. Vol. 2, Pg. 479, 1980.
dog	LD50	intravenous	18mg/kg (18mg/kg)		Clinical Pharmacology and Therapeutics Vol. 8, Pg. 770, 1967.
dog	LD50	oral	90mg/kg (90mg/kg)		Clinical Pharmacology and Therapeutics Vol. 8, Pg. 770, 1967.
dog	LD50	subcutaneous	> 80mg/kg (80mg/kg)		Clinical Pharmacology and Therapeutics Vol. 8, Pg. 770, 1967.
human	TDLo	oral	71ug/kg (0.071mg/kg)	BEHAVIORAL: EXCITEMENT	Journal of Clinical Pyschopharmacology. Vol. 5, Pg. 120, 1985.
human	TDLo	unreported	9800ug/kg/28D (9.8mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR BEHAVIORAL: ATAXIA	Arzneimittel-Forschung. Drug Research. Vol. 32, Pg. 911, 1982.
infant	TDLo	unreported	280ug/kg (0.28mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: AGGRESSION BEHAVIORAL: IRRITABILITY	Acta Paediatrica. Vol. 82, Pg. 877, 1993.
mammal (species unspecified)	LD50	oral	80mg/kg (80mg/kg)		Doklady Akademii Nauk SSSR. Proceedings of the Academy of Sciences of the USSR. For English translation, see DBIOAM and DKBSAS. Vol. 320, Pg. 242, 1991.
mammal (species unspecified)	LD50	unreported	80mg/kg (80mg/kg)		Khimiko-Farmatsevticheskii Zhurnal. Chemical Pharmaceutical Journal. For English translation, see PCJOAU. Vol. 24(7), Pg. 27, 1990.
man	TDLo	multiple routes	343ug/kg (0.343mg/kg)	BEHAVIORAL: TREMOR	Southern Medical Journal. Vol. 76, Pg. 546, 1983.
man	TDLo	multiple routes	1mg/kg/1D-I (1mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS	Journal of Clinical Pyschopharmacology. Vol. 3, Pg. 338, 1983.
man	TDLo	oral	480ug/kg/6D-I (0.48mg/kg)	BEHAVIORAL: "HALLUCINATIONS, DISTORTED PERCEPTIONS" BEHAVIORAL: EXCITEMENT BEHAVIORAL: REGIDITY	American Journal of Psychiatry. Vol. 142, Pg. 389, 1985.
man	TDLo	oral	9mg/kg/30W-I (9mg/kg)	PERIPHERAL NERVE AND SENSATION: FASCICULATIONS	Biological Psychiatry. Vol. 22, Pg. 111, 1987.
man	TDLo	unreported	500ug/kg/5D-I (0.5mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	JAMA, Journal of the American Medical Association. Vol. 250, Pg. 485, 1983.
monkey	LD50	subcutaneous	> 1250ug/kg (1.25mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 932, 1961.
mouse	LD50	intraperitoneal	30mg/kg (30mg/kg)		Bollettino Chimico Farmaceutico. Vol. 111, Pg. 293, 1972.
mouse	LD50	intravenous	13mg/kg (13mg/kg)	BEHAVIORAL: ATAXIA BEHAVIORAL: REGIDITY	Arzneimittel-Forschung. Drug Research. Vol. 11, Pg. 932, 1961.
mouse	LD50	oral	71mg/kg (71mg/kg)		Farmaco, Edizione Scientifica. Vol. 31, Pg. 442, 1976.
mouse	LD50	subcutaneous	41mg/kg (41mg/kg)		Oyo Yakuri. Pharmacometrics. Vol. 1, Pg. 74, 1967.
mouse	LD50	unreported	18mg/kg (18mg/kg)		Clinical Pharmacology and Therapeutics Vol. 3, Pg. 432, 1962.
rabbit	LD50	intravenous	8mg/kg (8mg/kg)		Clinical Pharmacology and Therapeutics Vol. 8, Pg. 770, 1967.
rat	LD50	intraperitoneal	27mg/kg (27mg/kg)		"Psychotropic Drugs and Related Compounds," 2nd ed., Usdin, E., and D.H. Efron, Washington, DC, 1972Vol. -, Pg. 190, 1972.
rat	LD50	intravenous	15mg/kg (15mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 45, 1974.
rat	LD50	oral	128mg/kg (128mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 45, 1974.
rat	LD50	subcutaneous	60mg/kg (60mg/kg)		Arzneimittel-Forschung. Drug Research. Vol. 24, Pg. 45, 1974.
women	TDLo	intravenous	18300ug/kg/7D (18.3mg/kg)	CARDIAC: ARRHYTHMIAS (INCLUDING CHANGES IN CONDUCTION) CARDIAC: EKG CHANGES NOT DIAGNOSTIC OF ABOVE	Annals of Pharmacotherpy. Vol. 33, Pg. 1046, 1999.
women	TDLo	oral	100ug/kg/10D- (0.1mg/kg)	BLOOD: AGRANULOCYTOSIS	Journal of the American Geriatrics Society. Vol. 35, Pg. 248, 1987.

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Consensus Reports

Specification