EPA Genetic Toxicology Program.

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: