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| CAS No.: | 6974-77-2 |
|---|---|
| Name: | 1-Bromo-3-chloro-2-methylpropane |
| Molecular Structure: | |
|
|
|
| Formula: | C4H8BrCl |
| Molecular Weight: | 171.465 |
| Synonyms: | Propane,1-bromo-3-chloro-2-methyl;1-chloro-3-bromo-2-methylpropane;2-methyl-1-bromo-3-chloropropane;1-bromo-2-methyl-3-chloropropane;3-bromo-2-methylpropyl chloride;(+/-)-1-bromo-3-chloro-2-methylpropane; |
| EINECS: | 230-224-6 |
| Density: | 1.434 g/cm3 |
| Boiling Point: | 151.3 °C at 760 mmHg |
| Flash Point: | 55.8 °C |
| Appearance: | clear to slightly yellow liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 0.00000 |
| LogP: | 2.25620 |
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| Conditions | Yield |
|---|---|
| With hydrogen bromide; dibenzoyl peroxide | |
| With hydrogen bromide; oxygen |
| Conditions | Yield |
|---|---|
| (i) O2, (ii) HBr; Multistep reaction; |
- 10035-10-6, 12258-64-9
hydrogen bromide
- 563-47-3
3-Chloro-2-methylpropene
- 6974-77-2
1-bromo-3-chloro-2-methyl propane
- 6974-77-2
1-bromo-3-chloro-2-methyl propane
| Conditions | Yield |
|---|---|
| With hydrogen bromide |
- 6974-77-2
1-bromo-3-chloro-2-methyl propane
- 73942-87-7
7,8-Dimethoxy-1,3-dihydro-2H-3-benzazepin-2-one
- 85176-88-1
1-(7,8-dimethoxy-1,3-dihydro-2H-3-benzazepin-2-on-3-yl)-2-methyl-3-chloro-propane
| Conditions | Yield |
|---|---|
| 97.5% | |
| With potassium tert-butylate 1.) DMSO, RT, 30 min, 2.) RT, 30 min; Multistep reaction; |
- 6974-77-2
1-bromo-3-chloro-2-methyl propane
- 96914-18-0
3-nitro-4-methyl-2-isoxazoline
| Conditions | Yield |
|---|---|
| With n-propyl nitrite; sodium nitrite In N,N-dimethyl-formamide for 16h; Ambient temperature; | 96% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-methyl-1H-pyrroline With lithium diisopropyl amide In tetrahydrofuran; hexane at -78℃; for 1.5h; Stage #2: 1-bromo-3-chloro-2-methyl propane In tetrahydrofuran; hexane at -78 - 20℃; for 15h; Stage #3: vacuo evaporation; | 95% |
- 6974-77-2
1-bromo-3-chloro-2-methyl propane
- 141-97-9
ethyl acetoacetate
- 889847-91-0
ethyl 7-chloro-6-methyl-3-oxoheptanoate
| Conditions | Yield |
|---|---|
| Stage #1: ethyl acetoacetate With lithium diisopropyl amide In tetrahydrofuran at 0℃; for 1h; Stage #2: 1-bromo-3-chloro-2-methyl propane In tetrahydrofuran at -78 - 20℃; for 16h; | 92% |
- 6974-77-2
1-bromo-3-chloro-2-methyl propane
- 10387-40-3
potassium thioacetate
- 116008-86-7
thioacetic acid S-(γ-chloro-isobutyl ester)
| Conditions | Yield |
|---|---|
| In acetone for 24h; Ambient temperature; | 89% |
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-3-chloro-2-methyl propane; Benzhydrylamine With 18-crown-6 ether; sodium carbonate In water; toluene at 97℃; for 8h; Large scale; Stage #2: With hydrogenchloride In water; ethyl acetate Reagent/catalyst; Solvent; Large scale; | 86.7% |
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Specification
The IUPAC name of this chemical is 1-bromo-3-chloro-2-methylpropane. With the CAS registry number 6974-77-2 and EINECS 230-224-6, it is also named as propane, 1-bromo-3-chloro-2-methyl-. The product's category is API Intermediates. The formula is C4H8BrCl and the molecular weight is 171.46.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 48.99; (6)ACD/BCF (pH 7.4): 48.99; (7)ACD/KOC (pH 5.5): 564.12; (8)ACD/KOC (pH 7.4): 564.12; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.466; (13)Molar Refractivity: 33.12 cm3; (14)Molar Volume: 119.5 cm3; (15)Polarizability: 13.12×10-24 cm3; (16)Surface Tension: 29.8 dyne/cm; (17)Enthalpy of Vaporization: 37.22 kJ/mol; (18)Vapour Pressure: 4.71 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 169.949791; (21)MonoIsotopic Mass: 169.949791; (22)Heavy Atom Count: 6; (23)Complexity 30.7.
Uses of 1-Bromo-3-chloro-2-methylpropane: It is used as pharmaceutical intermediate. It also can react with malonic acid diethyl ester to get (γ-chloro-isobutyl)-malonic acid diethyl ester. This reaction needs reagent NaH and solvent tetrahydrofuran at temperature of 80 °C. The reaction time is 18 hours. The yield is 53%.
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When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:BrCC(C)CCl
2. InChI:InChI=1/C4H8BrCl/c1-4(2-5)3-6/h4H,2-3H2,1H3
3. InChIKey:ZKDOQFPDSUOLGF-UHFFFAOYAK