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CAS No.: | 22591-21-5 |
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Name: | 1,1-Dichloropinacolin |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C6H10Cl2O |
Molecular Weight: | 169.051 |
Synonyms: | 1,1-Dichloro-3,3-dimethyl-2-butanone;1,1-Dichloropinacolone;Dichloromethyl tert-butyl ketone;a,a-Dichloropinacolin;1,1-Dichloro-3,3-dimethylbutan-2-one;Dichloropinacolin; |
EINECS: | 245-111-7 |
Density: | 1.143 g/cm3 |
Melting Point: | 50 °C |
Boiling Point: | 173.752 °C at 760 mmHg |
Flash Point: | 65.006 °C |
Hazard Symbols: | Xi |
Risk Codes: | Xi:; "> Xi:; |
PSA: | 17.07000 |
LogP: | 2.40530 |
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Reported in EPA TSCA Inventory.
DOT Classification: 3; Label: Flammable Liquid
The 2-Butanone,1,1-dichloro-3,3-dimethyl-, with the CAS registry number 22591-21-5, is also known as Dichloropinacolin. Its EINECS number is 245-111-7. This chemical's molecular formula is C6H10Cl2O and molecular weight is 169.05. What's more, its systematic name is 1,1-dichloro-3,3-dimethylbutan-2-one. It is mainly used as medicine and pesticide intermediates, especially an intermediate of phytocide Metribuzin.
Physical properties of 2-Butanone,1,1-dichloro-3,3-dimethyl- are: (1)ACD/LogP: 2.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.59; (4)ACD/LogD (pH 7.4): 2.59; (5)ACD/BCF (pH 5.5): 54.44; (6)ACD/BCF (pH 7.4): 54.44; (7)ACD/KOC (pH 5.5): 608.38; (8)ACD/KOC (pH 7.4): 608.38; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.446; (14)Molar Refractivity: 39.49 cm3; (15)Molar Volume: 147.8 cm3; (16)Polarizability: 15.65×10-24cm3; (17)Surface Tension: 29.7 dyne/cm; (18)Density: 1.143 g/cm3; (19)Flash Point: 65 °C; (20)Enthalpy of Vaporization: 41.01 kJ/mol; (21)Boiling Point: 173.8 °C at 760 mmHg; (22)Vapour Pressure: 1.25 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,3-dimethyl-butan-2-one at the temperature of 70 °C. This reaction will need reagents benzyltrimethylammonium tetrachloroiodate, acetic acid with the reaction time of 3 hours. The yield is about 47%.
Uses of 2-Butanone,1,1-dichloro-3,3-dimethyl-: it can be used to produce 1-tert-butyl-2,2-dichlorovinyl ethyl phosphorochloridite at the temperature of 20 °C. It will need reagent Et3N. The yield is about 72%.
You can still convert the following datas into molecular structure:
(1)SMILES: ClC(Cl)C(=O)C(C)(C)C
(2)Std. InChI: InChI=1S/C6H10Cl2O/c1-6(2,3)4(9)5(7)8/h5H,1-3H3
(3)Std. InChIKey: UDWZXMQIEHAAQT-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
guinea pig | LDLo | subcutaneous | 2gm/kg (2000mg/kg) | PERIPHERAL NERVE AND SENSATION: FLACCID PARALYSIS WITHOUT ANESTHESIA (USUALLY NEUROMUSCULAR BLOCKAGE) LUNGS, THORAX, OR RESPIRATION: DYSPNEA | "Studien uber die Pharmakologie des Pinakolins und einiger seiner Derivate mit besonderer Berucksichtigung der Kreislaufwirkung, Dissertation," Bang, L., Pharmakologischen Abteilung des Karolinischen Instituts, Stockholm, Sweden, 1934Vol. -, Pg. -, 1934. |
hamster | LC50 | inhalation | > 1234mg/m3/4H (1234mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | National Technical Information Service. Vol. OTS0571099, |
mouse | LC50 | inhalation | 643mg/m3/4H (643mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | National Technical Information Service. Vol. OTS0571099, |
mouse | LD50 | oral | 4150mg/kg (4150mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: MUSCLE WEAKNESS BEHAVIORAL: WITHDRAWAL | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 92, 1987. |
rabbit | LC50 | inhalation | 1234mg/m3/4H (1234mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | National Technical Information Service. Vol. OTS0571099, |
rabbit | LD50 | oral | 3550mg/kg (3550mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) BEHAVIORAL: WITHDRAWAL BEHAVIORAL: MUSCLE WEAKNESS | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 92, 1987. |
rat | LC50 | inhalation | 643mg/m3/4H (643mg/m3) | SENSE ORGANS AND SPECIAL SENSES: OTHER: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES | National Technical Information Service. Vol. OTS0571099, |
rat | LD50 | oral | 1300mg/kg (1300mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: OTHER CHANGES BLOOD: HEMORRHAGE | National Technical Information Service. Vol. OTS0571099, |
rat | LD50 | skin | 5gm/kg (5000mg/kg) | LUNGS, THORAX, OR RESPIRATION: DYSPNEA GASTROINTESTINAL: OTHER CHANGES BLOOD: HEMORRHAGE | National Technical Information Service. Vol. OTS0571099, |