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Cas Database |
| Name |
1-Chloropinacolone |
EINECS | 236-920-6 |
| CAS No. | 13547-70-1 | Density | 0.988 g/cm3 |
| PSA | 17.07000 | LogP | 1.84040 |
| Solubility | Not miscible in water. | Melting Point |
-13 °C(lit.) |
| Formula | C6H11ClO | Boiling Point | 171.5 °C at 760 mmHg |
| Molecular Weight | 134.606 | Flash Point | 61.8 °C |
| Transport Information | UN 2810 | Appearance | clear slightly yellow liquid |
| Safety | 26-36-45-38-36/37/39-28A | Risk Codes | 22-23-36/37/38-26-24 |
| Molecular Structure |
|
Hazard Symbols |
 T, T+, Xi
|
| Synonyms |
1-Chloro-3,3-dimethyl-2-butanone;3,3-Dimethyl-2-oxobutyl chloride;Chloromethyl tert-butylketone;tert-Butyl chloromethyl ketone;a-Chloropinacolone; |
Article Data | 11 |
1-Chloropinacolone Synthetic route
- 75-97-8
3,3-dimethyl-butan-2-one
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With chlorine In methanol; (2S)-N-methyl-1-phenylpropan-2-amine hydrate | 92% |
| With p-toluenesulfonyl chloride; lithium diisopropyl amide In tetrahydrofuran -78 deg C to room t., 1 h; | 65% |
| With hydrogenchloride; sodium chlorate at 0℃; for 1h; | 48.8% |
- 112449-69-1
pinacoyl (4-methoxyphenyl)tellurium dichloride
A
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
B
- 35684-37-8
bis(4-methoxyphenyl)ditelluride
| Conditions | Yield |
|---|---|
| at 210℃; under 30 Torr; for 0.0833333h; | A 85% B n/a C n/a |
- 17510-46-2
3,3-dimethyl-2-(trimethylsilyl)oxy-1-butene
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With copper dichloride In N,N-dimethyl-formamide 1) r.t., 3 h, 2) 50 deg C, 30 min; further reagent: FeCl3 in MeCN; | 65% |
| Multi-step reaction with 2 steps 1: 94 percent / benzene / 10 h / Heating 2: 85 percent / 0.08 h / 210 °C / 30 Torr View Scheme |
- 83759-13-1
(E)-1-chloro-3,3-dimethyl-2-methylthiobut-1-ene
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 0℃; for 1h; | 60% |
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 0℃; for 1h; | 60% |
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 0℃; for 1h; | 60% |
- 83759-14-2
(Z)-1-chloro-3,3-dimethyl-2-p-tolylthiobut-1-ene
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 0℃; for 1h; | 60% |
- 75-97-8
3,3-dimethyl-butan-2-one
A
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
B
- 22591-21-5
1,1-dichloro-3,3-dimethylbutan-2-one
C
- 35039-88-4
1,4-dichloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| beim Chlorieren in der Dampfphase; |
- 186581-53-3, 908094-01-9
diazomethane
- 3282-30-2
pivaloyl chloride
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| (i), (ii) HCl; Multistep reaction; |
- 36402-36-5
(1-dichloromethyl-2,2-dimethyl-propoxy)-trimethyl-silane
- 13547-70-1
1-chloro-3,3-dimethyl-butan-2-one
| Conditions | Yield |
|---|---|
| With n-butyllithium In tetrahydrofuran; diethyl ether at -110 - -50℃; |
1-Chloropinacolone Chemical Properties
Molecule structure of 1-Chloropinacolone (CAS NO.13547-70-1):
IUPAC Name: 1-Chloropinacolone
Molecular Weight: 134.60394 g/mol
Molecular Formula: C6H11ClO
Density: 0.988 g/cm3
Melting Point: −13 °C(lit.)
Boiling Point: 171.5 °C at 760 mmHg
Flash Point: 61.8 °C
Index of Refraction: 1.423
Molar Refractivity: 34.69 cm3
Molar Volume: 136.1 cm3
Polarizability: 13.75×10-24 cm3
Surface Tension: 26.7 dyne/cm
Enthalpy of Vaporization: 40.79 kJ/mol
Vapour Pressure: 1.39 mmHg at 25 °C
XLogP3-AA: 2
H-Bond Acceptor: 1
Rotatable Bond Count: 2
Tautomer Count: 2
Exact Mass: 134.049843
MonoIsotopic Mass: 134.049843
Topological Polar Surface Area: 17.1
Heavy Atom Count: 8
Complexity: 91.2
Canonical SMILES: CC(C)(C)C(=O)CCl
InChI: InChI=1S/C6H11ClO/c1-6(2,3)5(8)4-7/h4H2,1-3H3
InChIKey: ULSAJQMHTGKPIY-UHFFFAOYSA-N
EINECS: 236-920-6
1-Chloropinacolone Uses
1-Chloropinacolone (CAS NO.13547-70-1) is used as intermediates of medicine, pesticide, etc.
1-Chloropinacolone Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LC50 | inhalation | 4600mg/m3 (4600mg/m3) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
| mouse | LD50 | oral | 355mg/kg (355mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
| rabbit | LD50 | oral | 675mg/kg (675mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. | |
| rat | LD50 | oral | 550mg/kg (550mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(12), Pg. 91, 1987. |
1-Chloropinacolone Safety Profile
Hazard Codes: 
T, 
T+, 
Xi
Risk Statements: 22-23-36/37/38-26-24
R22:Harmful if swallowed.
R23 :Toxic by inhalation.
R36/37/38:Irritating to eyes, respiratory system and skin.
R26:Very toxic by inhalation.
R34:Causes burns.
Safety Statements: 26-36-45-38-36/37/39-28A
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36:Wear suitable protective clothing.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S38:In case of insufficient ventilation, wear suitable respiratory equipment.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S28:After contact with skin, wash immediately with plenty of soap-suds.
RIDADR: UN 2810
WGK Germany: 3
RTECS: EL7078000
HazardClass: 6.1
PackingGroup: III
1-Chloropinacolone Specification
1-Chloropinacolone (CAS NO.13547-70-1) is also maned as 1-Chloro-3,3-dimethyl-2-butanone ; 1-Chloropinacolone ; 1-Monochloropinacoline ; Chloromethyl tert-butyl ketone ; Chlorpinakolin ; alpha-Chloropinacolin ; alpha-Chloropinacoline ; tert-Butyl chloromethyl ketone . 1-Chloropinacolone (CAS NO.13547-70-1) clear slightly yellow liquid.
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