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CAS No.: | 70-30-4 |
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Name: | 2,2'-Methylenebis(3,4,6-trichlorophenol) |
Article Data: | 22 |
Molecular Structure: | |
Formula: | C13H6Cl6O2 |
Molecular Weight: | 406.907 |
Synonyms: | Germa-Medica;Hexachlorofen;2,2',3,3',5,5'-Hexachloro-6,6'-dihydroxydiphenylmethane;2,2'-Dihydroxy-3,3',5,5',6,6'-hexachlorodiphenylmethane;2,2'-Dihydroxy-3,5,6,3',5',6'-hexachlorodiphenylmethane;2,2'-Methylenebis[3,4,6-trichlorophenol];Bis(2-hydroxy-3,5,6-trichlorophenyl)methane;Bis(3,5,6-trichloro-2-hydroxyphenyl)methane; |
EINECS: | 200-733-8 |
Density: | 1.714 g/cm3 |
Melting Point: | 163-165 °C(lit.) |
Boiling Point: | 470.928 °C at 760 mmHg |
Flash Point: | 238.609 °C |
Solubility: | Insoluble in water |
Appearance: | Off-white crystalline solid |
Hazard Symbols: | T,N,F |
Risk Codes: | 50/53-52-39/23/24/25-11 |
Safety: | 20-45-60-61-36/37 |
Transport Information: | UN 2875 6.1/PG 3 |
PSA: | 40.46000 |
LogP: | 6.60900 |
Conditions | Yield |
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With sulfuric acid at 0 - 5℃; | |
With sulfuric acid at 65 - 135℃; | |
With sulfuric acid | |
With sulfuric acid In methanol; water |
Conditions | Yield |
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With potassium carbonate In acetone for 14h; | 85% |
hexachlorophene
p-tolyl phosphorodichloridothionate
Conditions | Yield |
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With triethylamine In toluene at 60℃; for 8h; | 66% |
Conditions | Yield |
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With triethylamine In toluene at 0 - 55℃; | 65% |
hexachlorophene
2-methylpheylphosphorodichloridate
Conditions | Yield |
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With triethylamine In toluene at 60℃; for 8h; | 64% |
hexachlorophene
dichlorothiophosphoric acid O-m-tolyl ester
Conditions | Yield |
---|---|
With triethylamine In toluene at 60℃; for 8h; | 62% |
Conditions | Yield |
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With triethylamine In toluene at 45 - 50℃; for 5h; | 62% |
hexachlorophene
O-phenylphosphorodichloridothioate
Conditions | Yield |
---|---|
With triethylamine In toluene at 60℃; for 8h; | 61% |
hexachlorophene
C8H8Cl3N2O2P
Conditions | Yield |
---|---|
With triethylamine In toluene at 45 - 50℃; for 5h; | 61% |
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IARC Cancer Review: Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 56.(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 . 20 , 1979,p. 241.(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) . NCI Carcinogenesis Bioassay (feed); No Evidence: rat NCITR* National Cancer Institute Carcinogenesis Technical Report Series. (Bethesda, MD 20014) No. NCI-CG-TR-40 ,1978. . Reported in EPA TSCA Inventory. Chlorophenols are on the Community Right-To-Know List.
DOT Classification: 6.1; Label: KEEP AWAY FROM FOOD
The Hexachlorophene, with the CAS registry number 70-30-4, is also known as 2,2'-Methylenebis(3,4,6-trichlorophenol). It belongs to the product categories of Organics; Intermediates & Fine Chemicals; Pharmaceuticals; HA -HTEPA; Method 8270Cosmetics; Other Additives; 8000 Series Solidwaste Methods; Allergens; Alpha Sort; E-LAlphabetic; H; Volatiles/ Semivolatiles. Its EINECS registry number is 200-733-8. This chemical's molecular formula is C13H6Cl6O2 and molecular weight is 406.90. What's more, its IUPAC name is 3,4,6-Trichloro-2-[(2,3,5-trichloro-6-hydroxyphenyl)methyl]phenol. It is slight off-white crystalline solid. Additionally, it should be preserved under 2-8 °C.
Physical properties about Hexachlorophene: (1)ACD/LogP: 7.169; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.13; (4)ACD/LogD (pH 7.4): 5.81; (5)ACD/BCF (pH 5.5): 149646.30; (6)ACD/BCF (pH 7.4): 7296.09; (7)ACD/KOC (pH 5.5): 171215.80; (8)ACD/KOC (pH 7.4): 8347.72; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 88.701 cm3; (15)Molar Volume: 237.399 cm3; (16)Polarizability: 35.164×10-24cm3; (17)Surface Tension: 61.0390014648438 dyne/cm; (18)Density: 1.714 g/cm3; (19)Flash Point: 238.609 °C; (20)Enthalpy of Vaporization: 76.161 kJ/mol; (21)Boiling Point: 470.928 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C; (22)Melting point: 163-165 °C(lit.).
When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and present an immediate or delayed danger to one or more components of the environment. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. In addition, it has danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. The production is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should keep container tightly closed and you should wear suitable protective clothing and gloves. What's more, you must keep away from sources of ignition and avoid releasing to the environment. In case of accident or if you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc1c(c(O)c(Cl)cc1Cl)Cc2c(O)c(Cl)cc(Cl)c2Cl
(2) InChI: InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
(3) InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
child | LDLo | oral | 250mg/kg (250mg/kg) | LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: CYANOSIS BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Medical Journal of Australia. Vol. 1, Pg. 737, 1963. |
dog | LDLo | intravenous | 5mg/kg (5mg/kg) | BLOOD: CHANGE IN CLOTTING FACTORS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Surgery. Vol. 24, Pg. 542, 1948. |
dog | LDLo | oral | 40mg/kg (40mg/kg) | Veterinarski Arhiv. Veterinary Archives. Vol. 35, Pg. 35, 1965. | |
domestic animals - goat/sheep | LD50 | oral | 30mg/kg (30mg/kg) | Annals of the New York Academy of Sciences. Vol. 320, Pg. 426, 1979. | |
guinea pig | LD50 | oral | 60mg/kg (60mg/kg) | Drugs in Japan Vol. 6, Pg. 742, 1982. | |
guinea pig | LD50 | skin | 1100mg/kg (1100mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(10), Pg. 26, 1982. | |
guinea pig | LDLo | intraperitoneal | 25mg/kg (25mg/kg) | Archives Internationales de Pharmacodynamie et de Therapie. Vol. 163, Pg. 210, 1966. | |
infant | TDLo | oral | 257mg/kg/7D-I (257mg/kg) | VASCULAR: SHOCK GASTROINTESTINAL: NAUSEA OR VOMITING GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | American Journal of Diseases of Children. Vol. 111, Pg. 333, 1966. |
mouse | LC50 | inhalation | 290mg/m3 (290mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(8), Pg. 25, 1984. | |
mouse | LD50 | intraperitoneal | 20mg/kg (20mg/kg) | Zentralblatt fuer Bakteriologie, Parasitenkunde, Infektionskrankheiten und Hygiene, Abteilung 1: Originale, Reihe A: Medizinische Mikrobiologie und Parasitologie. Vol. 234, Pg. 110, 1976. | |
mouse | LD50 | oral | 67mg/kg (67mg/kg) | LUNGS, THORAX, OR RESPIRATION: CHRONIC PULMONARY EDEMA KIDNEY, URETER, AND BLADDER: OTHER CHANGES LIVER: FATTY LIVER DEGERATION | Chinese Medical Journal Vol. 82, Pg. 691, 1963. |
mouse | LD50 | skin | 270mg/kg (270mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(10), Pg. 26, 1982. | |
mouse | LD50 | subcutaneous | 46mg/kg (46mg/kg) | Nippon Eiseigaku Zasshi. Japanese Journal of Hygiene. Vol. 16, Pg. 13, 1961. | |
rabbit | LD50 | intravenous | 8500ug/kg (8.5mg/kg) | Journal of the Society of Cosmetic Chemists. Vol. 20, Pg. 173, 1969. | |
rabbit | LD50 | oral | 40690ug/kg (40.69mg/kg) | Teratology, The International Journal of Abnormal Development. Vol. 20, Pg. 413, 1979. | |
rat | LC50 | inhalation | 340mg/m3 (340mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 49(8), Pg. 25, 1984. | |
rat | LD50 | intraperitoneal | 22mg/kg (22mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) | Toxicology and Applied Pharmacology. Vol. 24, Pg. 239, 1973. |
rat | LD50 | intravenous | 7500ug/kg (7.5mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 25, Pg. 332, 1973. |
rat | LD50 | oral | 56mg/kg (56mg/kg) | GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Toxicology and Applied Pharmacology. Vol. 25, Pg. 332, 1973. |
rat | LD50 | skin | 1840mg/kg (1840mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 47(10), Pg. 26, 1982. | |
rat | LD50 | subcutaneous | 7650ug/kg (7.65mg/kg) | Industrial Medicine and Surgery. Vol. 38, Pg. 64, 1969. | |
women | TDLo | oral | 600mg/kg (600mg/kg) | GASTROINTESTINAL: NAUSEA OR VOMITING CARDIAC: CARDIOMYOPATHY INCLUDING INFARCTION | JAMA, Journal of the American Medical Association. Vol. 181, Pg. 587, 1962. |