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| CAS No.: | 3355-28-0 |
|---|---|
| Name: | 1-Bromo-2-butyne |
| Molecular Structure: | |
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| Formula: | C4H5Br |
| Molecular Weight: | 132.988 |
| Synonyms: | 2-Butyne,bromo- (6CI,7CI);1-Bromo-2-butyne;1-Bromo-3-methyl-2-butyne;2-Butyn-1-ylbromide;2-Butynyl bromide;4-Bromobut-2-yne; |
| EINECS: | -0 |
| Density: | 1.46 g/cm3 |
| Boiling Point: | 124.7 °C at 760 mmHg |
| Flash Point: | 36.3 °C |
| Appearance: | Clear pale yellow-greenish liquid |
| Hazard Symbols: | R10:; |
| Risk Codes: | 10 |
| Safety: | 16 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 1.40460 |
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| Conditions | Yield |
|---|---|
| With bromine; triphenylphosphine In dichloromethane at 0℃; for 1h; | 100% |
| With phosphorus tribromide | 89% |
| With bromine; triphenylphosphine In dichloromethane at 0℃; for 1h; | 89% |
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2-But-2-ynyl-1,3-diisopropyl-isourea
A
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1,3-diisopropylurea
B
- 3355-28-0
1-Bromo-2-butyne
| Conditions | Yield |
|---|---|
| With trifluorormethanesulfonic acid; tetrabutylammomium bromide In dichloromethane at 40℃; for 15h; | A n/a B 58% |
| Conditions | Yield |
|---|---|
| With Acetyl bromide; zinc dibromide at 60 - 65℃; |
- 53799-88-5
tetra-N-methyl-phosphorodiamidic acid but-2-ynyl ester
- 3355-28-0
1-Bromo-2-butyne
| Conditions | Yield |
|---|---|
| With phosphorus tribromide In diethyl ether for 4h; Heating; |
- 53799-85-2
tetra-N-methyl-phosphorodiamidic acid prop-2-ynyl ester
- 74-88-4
methyl iodide
- 3355-28-0
1-Bromo-2-butyne
| Conditions | Yield |
|---|---|
| (i) NaH, (ii) PBr3; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With pyridine In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; pentane | 11.0 g (58%) |
| With pyridine In (2S)-N-methyl-1-phenylpropan-2-amine hydrate; pentane | 11.0 g (58%) |
- 3355-28-0
1-Bromo-2-butyne
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8,9-anhydroerythromycin A 6,9-hemiacetal
- 127955-28-6
N-2-butynyl-8,9-anhydroerythromycin A 6,9-hemiacetal bromide
| Conditions | Yield |
|---|---|
| In chloroform for 2h; Ambient temperature; | 100% |
- 3355-28-0
1-Bromo-2-butyne
- 609-08-5
Diethyl methylmalonate
- 182809-41-2
diethyl 2-(but-2-yn-1-yl)-2-methylmalonate
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In tetrahydrofuran at 0℃; for 0.5h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | 100% |
| Stage #1: Diethyl methylmalonate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.5h; Stage #2: 1-Bromo-2-butyne In tetrahydrofuran at -78℃; for 1h; | 97.6% |
| Stage #1: Diethyl methylmalonate With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; for 0.5h; Stage #2: 1-Bromo-2-butyne In tetrahydrofuran at -78 - 20℃; | 97.6% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In water; isopropyl alcohol at 70℃; for 15h; | 100% |
| With sodium hydroxide In water; isopropyl alcohol at 70℃; for 15h; | 100% |
| With sodium hydroxide In water; isopropyl alcohol at 70℃; for 15h; | 100% |
| Conditions | Yield |
|---|---|
| With magnesium; mercury dichloride In tetrahydrofuran at 0℃; for 2h; | 100% |
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Specification
The IUPAC name of this chemical is 1-bromobut-2-yne. With the CAS registry number 3355-28-0, it is also named as 2-Butyne, 1-bromo-. The product's categories are Acetylenes; Functionalized Acetylenes; Alkynyl; Halogenated Hydrocarbons; Organic Building Blocks. It is clear pale yellow-greenish liquid which is flammable, so keep it away from sources of ignition. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.38; (6)ACD/BCF (pH 7.4): 13.38; (7)ACD/KOC (pH 5.5): 222.82; (8)ACD/KOC (pH 7.4): 222.82; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.489; (13)Molar Refractivity: 26.31 cm3; (14)Molar Volume: 91 cm3; (15)Polarizability: 10.43×10-24 cm3; (16)Surface Tension: 35 dyne/cm; (17)Enthalpy of Vaporization: 34.76 kJ/mol; (18)Vapour Pressure: 15.2 mmHg at 25°C; (19)Exact Mass: 131.957463; (20)MonoIsotopic Mass: 131.957463; (21)Heavy Atom Count: 5; (22)Complexity: 62.2.
Preparation of 1-Bromo-2-butyne: It can be obtained by but-2-yn-1-ol. This reaction needs reagent PBr3. The yield is 89 %.
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Uses of 1-Bromo-2-butyne: It can react with 4-thioxo-3,4-dihydro-1H-pyrimidin-2-one to get 4-but-2-ynylsulfanyl-1H-pyrimidin-2-one. This reaction needs reagent NaOMe and solvent methanol at ambient temperature. The reaction time is 3 days. The yield is 62.2 %.
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People can use the following data to convert to the molecule structure.
1. SMILES:BrCC#CC
2. InChI:InChI=1/C4H5Br/c1-2-3-4-5/h4H2,1H3
3. InChIKey:LNNXOEHOXSYWLD-UHFFFAOYAL