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Cas Database |
| Name |
Propane,1-chloro-2,2-dimethyl- |
EINECS | 212-040-8 |
| CAS No. | 753-89-9 | Density | 0.87 g/cm3 |
| PSA | 0.00000 | LogP | 2.27130 |
| Solubility | insoluble in water | Melting Point |
-20 °C(lit.) |
| Formula | C5H11Cl | Boiling Point | 86.9 °C at 760 mmHg |
| Molecular Weight | 106.595 | Flash Point | 16 °F |
| Transport Information | N/A | Appearance | colorless liq. |
| Safety | 16-36/37 | Risk Codes | 11-22-43 |
| Molecular Structure |
|
Hazard Symbols |
 F; Xn
|
| Synonyms |
1-chloro-2,2-dimethyl-propan;propane,1-chloro-2,2-dimethyl-;t-C4H9CH2Cl;NEOPENTYL CHLORIDE;2,2-DIMETHYLPROPYL CHLORIDE;1-CHLORO-2,2-DIMETHYLPROPANE;Pentylchloridecolorlessliq;neo-Pentylchloride,98+% |
Article Data | 55 |
Propane,1-chloro-2,2-dimethyl- Synthetic route
| Conditions | Yield |
|---|---|
| In dichloromethane at 20℃; for 12h; | A 9% B n/a |
| Conditions | Yield |
|---|---|
| im UV-Licht; |
- 35505-36-3
neopentyl chlorosulfite
- 753-89-9
neopentyl chloride
| Conditions | Yield |
|---|---|
| In acetone at 322℃; Rate constant; Mechanism; other solvents; other temp.; | |
| With quinoline hydrochloride | |
| In acetone at 48.9℃; |
| Conditions | Yield |
|---|---|
| With chlorine In benzene at 20℃; Product distribution; Irradiation; with various initial Cl2 concentrations; | |
| With chlorine | |
| With sodium hypochlorite; (5,10,15,20-tetramesitylporphyrinato)manganese(III) chloride; tetrabutyl-ammonium chloride In dichloromethane; water at 20℃; Inert atmosphere; | |
| With sodium hypochlorite; 5,10,15,20-tetramesitylporphyrinatomanganese(III) chloride; tetrabutyl-ammonium chloride In dichloromethane; water at 20℃; Inert atmosphere; Sealed tube; | 31%Chromat. |
| Conditions | Yield |
|---|---|
| at 150℃; |
- 18023-50-2
triethyl(neopentyloxy)silane
- 753-89-9
neopentyl chloride
| Conditions | Yield |
|---|---|
| With thionyl chloride; quinoline hydrochloride |
- 118926-61-7
trichloroacetamido-neopentanol
A
- 513-35-9
2-methyl-but-2-ene
B
- 594-36-5
2-methyl-2-butylchloride
C
- 753-89-9
neopentyl chloride
| Conditions | Yield |
|---|---|
| at 150℃; das Hydrochlorid reagiert; |
| Conditions | Yield |
|---|---|
| With bromine; chlorine In trichlorofluoromethane at 10℃; for 0.00266667h; Irradiation; Yield given; |
Propane,1-chloro-2,2-dimethyl- Specification
The Propane,1-chloro-2,2-dimethyl- with CAS registry number of 753-89-9 is also called Neopentylchloride and 1-Chloro-2,2-dimethylpropane. It belongs to categories of Alkyl; Halogenated Hydrocarbons; Organic Building Blocks. Both systematic name and IUPAC name are the same which is called 1-chloro-2,2-dimethylpropane. Its EINECS registry number is 212-040-8.
Physical properties about this chemical are: (1) ACD/LogP: 2.73; (2) ACD/LogD (pH 5.5): 2.73; (3) ACD/LogD (pH 7.4): 2.73; (4) ACD/BCF (pH 5.5): 69.8; (5) ACD/BCF (pH 7.4): 69.8; (6) ACD/KOC (pH 5.5): 726.87; (7) ACD/KOC (pH 7.4): 726.87; (8) #Freely Rotating Bonds: 1; (9) Index of Refraction: 1.405; (10) Molar Refractivity: 30.02 cm3; (11) Molar Volume: 122.5 cm3; (12) Polarizability: 11.9×10-24 cm3; (13) Surface Tension: 21.7 dyne/cm; (14) Density: 0.87 g/cm3; (15) Enthalpy of Vaporization: 31.36 kJ/mol; (16) Boiling Point: 86.9 °C at 760 mmHg; (17) Vapour Pressure: 73.3 mmHg at 25°C; (18) Complexity: 33.7.
Preparation of Propane,1-chloro-2,2-dimethyl-: this chemical is prepared by 2,2-dimethyl-propan-1-ol.
The reaction needs reagent 2,4,6-Trichloro[1,3,5]triazone, DMF and solvent CH2Cl2 at the temperature of 25 °C. The reaction time is 12 hours. The yield is about 99%.
Uses of Propane,1-chloro-2,2-dimethyl-: it can react with Diketene to give 3-Neopentyl-but-3-enoic acid.
The reaction occurs with reagent Mg, catalyst Nickel chloride and solvent Tetrahydrofuran. The reaction time is 45 minutes at 0 °C, and 1 hour at -75 °C. The yield is 31%.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is highly flammable, and harmful if swallowed. So it must keep away from sources of ignition. During using it, wear suitable protective clothing and gloves. Because it may cause sensitization by skin contact.
You can still convert the following datas into molecular structure:
(1) SMILES: ClCC(C)(C)C;
(2) InChI: InChI=1/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3;
(3) InChIKey: JEKYMVBQWWZVHO-UHFFFAOYAX;
(4) Std. InChI: InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3;
(5) Std. InChIKey: JEKYMVBQWWZVHO-UHFFFAOYSA-N
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