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3064-70-8

Basic Information
CAS No.: 3064-70-8
Name: bis(trichloromethyl) sulphone
Molecular Structure:
Molecular Structure of 3064-70-8 (bis(trichloromethyl) sulphone)
Formula: C2Cl6O2S
Molecular Weight: 300.805
Synonyms: Methane,sulfonylbis[trichloro- (9CI);Sulfone, bis(trichloromethyl) (6CI,7CI,8CI);Bis(trichloromethyl) sulfone;Chlorosulfona;Hexachlorodimethyl sulfone;N1386;NSC 21713;PCP 23052;Slimicide E;
EINECS: 221-310-4
Density: 1.992 g/cm3
Melting Point: 36-38 °C
Boiling Point: 284.313 °C at 760 mmHg
Flash Point: 125.748 °C
Solubility: Soluble in water and more dense than water.
Appearance: An off-white powdered solid with an aromatic odor
PSA: 42.52000
LogP: 4.13740
Synthetic route
67-71-0

dimethylsulfone

3064-70-8

bis (trichloromethyl)-sulfone

Conditions
ConditionsYield
With sodium hypochlorite; glycolic Acid In water at 60℃; for 8h; pH=7 - 8; Reagent/catalyst; Temperature;95.8%
60565-85-7

bis-trichloromethyl sulfide

3064-70-8

bis (trichloromethyl)-sulfone

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid
disodium-<3-thia glutarate>

disodium-<3-thia glutarate>

3064-70-8

bis (trichloromethyl)-sulfone

Conditions
ConditionsYield
With sodium hypochlorite; water
3064-70-8

bis (trichloromethyl)-sulfone

Pentachlorodimethylsulfone

Conditions
ConditionsYield
With acetone; sodium iodide
With sodium hydroxide Hydrolysis;
3064-70-8

bis (trichloromethyl)-sulfone

115-11-7

isobutene

58382-23-3

1,1,3-Trichloro-3-methyl-1-trichloromethanesulfonyl-butane

3064-70-8

bis (trichloromethyl)-sulfone

115-11-7

isobutene

58382-26-6

1,1,3-Trichloro-3-methyl-1-(1,1,3-trichloro-3-methyl-butane-1-sulfonyl)-butane

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Bis(trichloromethyl)sulfone, with the CAS registry number 3064-70-8, is also known as Hexachlorodimethyl sulfone. It belongs to the product categories of Organics; Aliphatics; Sulfur & Selenium Compounds. Its EINECS number is 221-310-4. This chemical's molecular formula is C2Cl6O2S and molecular weight is 300.80. What's more, its systematic name is Trichloro[(trichloromethyl)sulfonyl]methane. Its classification codes are: (1)Agricultural Chemical; (2)Fungicide, bactericide, wood preservative. When contact with the chemical, it may irritate skin, eyes or mucous membranes. It is used to make other chemicals. Combinations of Bis(trichloromethyl)sulfone, (Hexachlorodimethyl sulfone) and 1,2-Dibromo-2,4-dicyanobutane are shown to have synergistic antimicrobial properties. The synergistic compounds may be used together with a third microbiocide to enhance the compound’s effectiveness against a wide variety of bacteria, molds, and yeasts and other microorganisms.

Physical properties of Bis(trichloromethyl)sulfone are: (1)ACD/LogP: 6.694; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.69; (4)ACD/LogD (pH 7.4): 6.69; (5)ACD/BCF (pH 5.5): 72068.45; (6)ACD/BCF (pH 7.4): 72068.45; (7)ACD/KOC (pH 5.5): 104413.00; (8)ACD/KOC (pH 7.4): 104413.00; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 49.137 cm3; (15)Molar Volume: 150.986 cm3; (16)Polarizability: 19.479×10-24cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.992 g/cm3; (19)Flash Point: 125.748 °C; (20)Enthalpy of Vaporization: 50.228 kJ/mol; (21)Boiling Point: 284.313 °C at 760 mmHg; (22)Vapour Pressure: 0.005 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)(Cl)S(=O)(=O)C(Cl)(Cl)Cl
(2)Std. InChI: InChI=1S/C2Cl6O2S/c3-1(4,5)11(9,10)2(6,7)8
(3)Std. InChIKey: YBNLWIZAWPBUKQ-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 18mg/kg (18mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04617,
rabbit LD50 skin > 631mg/kg (631mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES

BEHAVIORAL: MUSCLE WEAKNESS
National Technical Information Service. Vol. OTS0545766,
rat LD50 oral 691mg/kg (691mg/kg)   Toxicologist. Vol. 4, Pg. 16, 1984.