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CAS No.: | 766-81-4 |
---|---|
Name: | 1-BROMO-3-ETHYNYL-BENZENE |
Article Data: | 27 |
Molecular Structure: | |
Formula: | C8H5Br |
Molecular Weight: | 181.032 |
Synonyms: | 3'-Bromophenylacetylene;1-Bromo-3-ethynylbenzene;Benzene, 1-bromo-3-ethynyl-; |
Density: | 1.5 g/cm3 |
Boiling Point: | 211.8 °C at 760 mmHg |
Flash Point: | 85.7 °C |
Hazard Symbols: | Xn |
Risk Codes: | 36/37/38 |
Safety: | 26-36/37/39 |
PSA: | 0.00000 |
LogP: | 2.43040 |
Conditions | Yield |
---|---|
With methanol; potassium carbonate for 0.5h; | 98% |
With ethanol; caesium carbonate In dichloromethane at 20℃; for 4h; Inert atmosphere; | 93.9% |
With potassium carbonate In tetrahydrofuran; methanol at 20℃; for 2h; | 92% |
m-bromobenzoic aldehyde
dimethyl 1-(1-diazo-2-oxopropyl)phosphonate
3-bromophenylacetylene
Conditions | Yield |
---|---|
With potassium carbonate In methanol at 20℃; for 12h; | 95% |
With potassium carbonate In methanol at 20℃; | 84% |
3-bromophenylacetylene
Conditions | Yield |
---|---|
With tetrabutyl ammonium fluoride; water; triphenylphosphine In tetrahydrofuran at 80℃; for 2.5h; Corey-Fuchs Alkyne Synthesis; Sealed tube; | 91% |
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 25 - 30℃; for 16h; | 83% |
With n-butyllithium In tetrahydrofuran at -78 - 20℃; for 3h; Inert atmosphere; | |
Stage #1: 1-bromo-3-(2',2'-dibromovinyl)benzene With n-butyllithium In tetrahydrofuran at -78℃; for 2h; Stage #2: With methanol In tetrahydrofuran for 1h; |
3-bromophenylacetylene
Conditions | Yield |
---|---|
With potassium carbonate In dimethyl sulfoxide at 115℃; for 12h; | 90% |
1-(3-Bromophenyl)ethanone
A
3-bromophenylacetylene
B
1-Brom-3-(1-chlorethenyl)benzol
Conditions | Yield |
---|---|
With pyridine; phosphorus pentachloride at 110℃; for 0.0583333h; microwave irradiation; | A 54% B 33 % Chromat. |
Conditions | Yield |
---|---|
With phosphorus pentachloride; sodium ethanolate 1) 35 deg C, 15 min, 2) 3 h, 110 deg C; Yield given. Multistep reaction; |
Conditions | Yield |
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With potassium carbonate at 120 - 130℃; for 0.25h; microwave irradiation; |
Conditions | Yield |
---|---|
Stage #1: 1-Bromo-3-iodobenzene; trimethylsilylacetylene With copper(l) iodide; triethylamine; bis-triphenylphosphine-palladium(II) chloride In tetrahydrofuran at 20℃; Stage #2: With methanol; water; potassium carbonate In tetrahydrofuran at 20℃; | |
With potassium carbonate In methanol; acetonitrile at 40℃; Sonogashira Cross-Coupling; chemoselective reaction; |
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: Pd(PPh3)2Cl2; CuI; Et3N / 3 h / 20 °C 2: Pd(PPh3)2Cl2TBAF / tetrahydrofuran / 1 h / 20 °C View Scheme | |
Multi-step reaction with 2 steps 1: copper(l) iodide; bis-triphenylphosphine-palladium(II) chloride; diethylamine / tetrahydrofuran / 3 h / 20 °C / Inert atmosphere 2: sodium methylate; potassium carbonate / dichloromethane / 1 h / 20 °C / Inert atmosphere View Scheme | |
Multi-step reaction with 2 steps 1: palladium on copper / Inert atmosphere 2: potassium carbonate; methanol / Inert atmosphere View Scheme |
3-Bromocinnamic acid
3-bromophenylacetylene
Conditions | Yield |
---|---|
Multi-step reaction with 2 steps 1: chloroform / 20 - 60 °C / Irradiation; Bromination 2: potassium carbonate / dimethyl sulfoxide / 12 h / 115 °C View Scheme |
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The systematic name of 3'-Bromophenyl acetylene is 1-bromo-3-ethynylbenzene. With the CAS registry number 766-81-4, it is also named as Benzene, 1-bromo-3-ethynyl-. The product's category is Aromatic Halides (substituted). In addition, its molecular formula is C8H5Br and molecular weight is 181.03.
The other characteristics of 3'-Bromophenyl acetylene can be summarized as: (1)ACD/LogP: 3.17; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.17; (4)ACD/LogD (pH 7.4): 3.17; (5)ACD/BCF (pH 5.5): 151.53; (6)ACD/BCF (pH 7.4): 151.53; (7)ACD/KOC (pH 5.5): 1265.94; (8)ACD/KOC (pH 7.4): 1265.94; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.604; (13)Molar Refractivity: 41.53 cm3; (14)Molar Volume: 120.6 cm3; (15)Polarizability: 16.46×10-24cm3; (16)Surface Tension: 46 dyne/cm; (17)Density: 1.5 g/cm3; (18)Flash Point: 85.7 °C; (19)Enthalpy of Vaporization: 42.98 kJ/mol; (20)Boiling Point: 211.8 °C at 760 mmHg; (21)Vapour Pressure: 0.261 mmHg at 25 °C.
Uses of 3'-Bromophenyl acetylene: it can be used to produce 1-bromo-3-(1-bromo-vinyl)-benzene.
This reaction needs NEt4Br and CH2Cl2. The yield is 73 %.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. In case of contact with eyes, please rinse immediately with plenty of water and seek medical advice. And you should wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
(1)SMILES: Brc1cc(C#C)ccc1
(2)InChI: InChI=1/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
(3)InChIKey: TZDXNFAAJNEYIO-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
(5)Std. InChIKey: TZDXNFAAJNEYIO-UHFFFAOYSA-N