87-86-5

IARC Cancer Review: Group 2B IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 53 ,1991,p. 371.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Limited Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 41 ,1986,p. 319.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 53 ,1991,p. 371.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; IARC Cancer Review: Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 20 ,1979,p. 303.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 53 ,1991,p. 371.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Chlorophenol compounds are on the Community Right-To-Know List. Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

OSHA PEL: TWA 0.5 mg/m³ (skin)
ACGIH TLV: TWA 0.5 mg/m³ (skin); BEI: 2 mg/g creatinine in urine prior to last shift of workweek; Animal Carcinogen
DFG MAK: Confirmed Animal Carcinogen, Suspected Human Carcinogen; BAT: 1000 μg/L in plasma/serum

For occupational chemical analysis use OSHA: #39 or NIOSH: Pentachlorophenol, 5512.

The Pentachlorophenol, with the CAS registry number 87-86-5 and EINECS registry number 201-778-6, is also called PCP. It is a kind of odourless white or light brown powder or crystals, and incompatible with strong bases, acid chlorides and acid anhydrides. The molecular formula of this chemical is C₆Cl₅OH.

The Pentachlorophenol is an kind of organochlorine compound which is often used as a pesticide and a disinfectant. It can be found in two forms: PCP itself or as the sodium salt of PCP, which dissolves easily in water.

The physical properties of Pentachlorophenol are as followings: (1)ACD/LogP: 4.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.9; (4)ACD/LogD (pH 7.4): 2.19; (5)ACD/BCF (pH 5.5): 331.45; (6)ACD/BCF (pH 7.4): 6.55; (7)ACD/KOC (pH 5.5): 1246.46; (8)ACD/KOC (pH 7.4): 24.62; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å²; (13)Index of Refraction: 1.631; (14)Molar Refractivity: 52.6 cm³; (15)Molar Volume: 147.6 cm³; (16)Polarizability: 20.85×10^-24cm³; (17)Surface Tension: 54.7 dyne/cm; (18)Density: 1.804 g/cm³; (19)Flash Point: 133.7 °C; (20)Enthalpy of Vaporization: 57.22 kJ/mol; (21)Boiling Point: 309.5 °C at 760 mmHg; (22)Vapour Pressure: 0.000349 mmHg at 25°C.

Preparation: It can be produced by the chlorination of phenol in the presence of catalyst and a temperature of up to approximately 191 °C. This process does not result in complete chlorination. And the other product are even more toxic than the pentachlorophenol itself.

Uses of Pentachlorophenol: It has been used as a herbicide, insecticide, fungicide, algaecide, disinfectant and as an ingredient in antifouling paint in the past. And because of its high toxicity, its use has been significantly declined.

You should be cautious while dealing with this chemical. It is a kind of flammable chemical which is very toxic, and may cause long-term adverse effects in the aquatic environment. Therefore, you had better take the following instructions: Do not breathe dust; Wear suitable protective clothing and gloves, and in case of contact 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); Not recommended for interior use on large surface areas; This material and/or its container must be disposed of as hazardous waste; Avoid release to the environment. Refer to special instructions safety data sheet; Keep away from sources of ignition - No smoking; Keep container tightly closed.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1c(O)c(Cl)c(Cl)c(Cl)c1Cl
(2)InChI: InChI=1/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H
(3)InChIKey: IZUPBVBPLAPZRR-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LD50	unreported	70mg/kg (70mg/kg)		Phytiatrie-Phytopharmacie. Vol. 1, Pg. 3, 1953.
dog	LDLo	subcutaneous	135mg/kg (135mg/kg)		"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 123, 1959.
duck	LD50	oral	380mg/kg (380mg/kg)		Down to Earth. Vol. 35, Pg. 25, 1979.
frog	LD50	unreported	36mg/kg (36mg/kg)		Phytiatrie-Phytopharmacie. Vol. 1, Pg. 3, 1953.
gerbil	LD50	oral	294mg/kg (294mg/kg)		Archives of Toxicology. Vol. 40, Pg. 63, 1978.
guinea pig	LD50	unreported	100mg/kg (100mg/kg)		Phytiatrie-Phytopharmacie. Vol. 1, Pg. 3, 1953.
hamster	LD50	oral	168mg/kg (168mg/kg)		Toxicology and Applied Pharmacology. Vol. 48, Pg. A192, 1979.
man	LDLo	oral	401mg/kg (401mg/kg)	BEHAVIORAL: CHANGES IN MOTOR ACTIVITY (SPECIFIC ASSAY) SKIN AND APPENDAGES (SKIN): SWEATING: OTHER	Ecotoxicology and Environmental Safety. Vol. 1, Pg. 343, 1977.
mouse	LC50	inhalation	225mg/m3 (225mg/m3)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 13(9), Pg. 58, 1969.
mouse	LD50	intraperitoneal	32mg/kg (32mg/kg)		Archives of Toxicology. Vol. 40, Pg. 63, 1978.
mouse	LD50	oral	36mg/kg (36mg/kg)		Archives of Toxicology. Vol. 40, Pg. 63, 1978.
rabbit	LDLo	intraperitoneal	135mg/kg (135mg/kg)		"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 123, 1959.
rabbit	LDLo	oral	70mg/kg (70mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 104, 1942.
rabbit	LDLo	skin	40mg/kg (40mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 104, 1942.
rabbit	LDLo	subcutaneous	70mg/kg (70mg/kg)	BEHAVIORAL: MUSCLE WEAKNESS KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION	Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 104, 1942.
rat	LC50	inhalation	355mg/m3 (355mg/m3)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 13(9), Pg. 58, 1969.
rat	LD50	intraperitoneal	56mg/kg (56mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA	British Journal of Pharmacology and Chemotherapy. Vol. 13, Pg. 20, 1958.
rat	LD50	oral	27mg/kg (27mg/kg)	VASCULAR: BP ELEVATION NOT CHARACTERIZED IN AUTONOMIC SECTION ENDOCRINE: HYPERGLYCEMIA	Journal of Pharmacology and Experimental Therapeutics. Vol. 76, Pg. 104, 1942.
rat	LD50	skin	96mg/kg (96mg/kg)	BEHAVIORAL: EXCITEMENT BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY) LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 13(9), Pg. 58, 1969.