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| CAS No.: | 1732-26-9 |
|---|---|
| Name: | 4-bromopyrene |
| Article Data: | 9 |
| Molecular Structure: | |
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| Formula: | C16H9Br |
| Molecular Weight: | 281.151 |
| Synonyms: | 4-Bromopyrene; |
| Density: | 1.578 g/cm3 |
| Melting Point: | 152 °C |
| Boiling Point: | 422.5 °C at 760 mmHg |
| Flash Point: | 209.4 °C |
| Safety: | 2 |
| PSA: | 0.00000 |
| LogP: | 5.34650 |
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| Conditions | Yield |
|---|---|
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 0.333333h; Heating / reflux; | 58% |
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene for 0.333333h; Inert atmosphere; Reflux; | 51% |
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone In toluene at 110℃; for 12h; | 35% |
| With 2,3-dicyano-5,6-dichloro-p-benzoquinone | |
| dehydrogenation; |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: sodium / pentan-1-ol 2: bromine / acetic acid 3: dehydrogenation View Scheme | |
| Multi-step reaction with 3 steps 1: sodium; pentan-1-ol / 2 h / Reflux 2: bromine / dichloromethane / 0.5 h / 20 °C 3: 2,3-dicyano-5,6-dichloro-p-benzoquinone / toluene / 12 h / 110 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: bromine / acetic acid 2: dehydrogenation View Scheme | |
| Multi-step reaction with 2 steps 1: Br2 2: DDQ View Scheme | |
| Stage #1: 1,2,3,6,7,8-hexahydropyrene With bromine; acetic acid In N,N-dimethyl-formamide at 20 - 80℃; for 1.5h; Stage #2: With 2,3-dicyano-5,6-dichloro-p-benzoquinone In benzene for 4h; Reflux; | 2.9 g |
| Multi-step reaction with 2 steps 1: acetic acid; bromine / 1.5 h / 23 - 100 °C 2: 2,3-dicyano-5,6-dichloro-p-benzoquinone / toluene / 0.33 h / Inert atmosphere; Reflux View Scheme | |
| Multi-step reaction with 2 steps 1: bromine / dichloromethane / 0.5 h / 20 °C 2: 2,3-dicyano-5,6-dichloro-p-benzoquinone / toluene / 12 h / 110 °C View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromopyrene With n-butyllithium In tetrahydrofuran at -70℃; for 0.333333h; Stage #2: diphenylphosphinous acid methyl ester In tetrahydrofuran at -70 - 20℃; | 95% |
- 1732-26-9
4-bromopyrene
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; tetrahydroxydiborane(4); 5%-palladium/activated carbon; DMAP-d6 In 1,2-dichloro-ethane at 50℃; for 9h; | 93% |
| Conditions | Yield |
|---|---|
| With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine at 90℃; for 12h; Inert atmosphere; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromopyrene With n-butyllithium In diethyl ether; hexane at 0℃; for 1h; Stage #2: antimony(III) chloride In diethyl ether; hexane at 20℃; | 90% |
- 1732-26-9
4-bromopyrene
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromopyrene With n-butyllithium In diethyl ether; hexane at 0℃; for 1h; Stage #2: With phosphorus trichloride In diethyl ether; hexane at 20℃; | 86% |
| Conditions | Yield |
|---|---|
| With 4-methyl-morpholine; tetrahydroxydiboron; 5%-palladium/activated carbon In 1,2-dichloro-ethane at 50℃; for 3h; | 86% |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); tri-tert-butyl phosphine; sodium t-butanolate In toluene at 110℃; for 24h; Inert atmosphere; | 85.6% |
- Total:16 Page 1 of 1 1
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Specification
The Pyrene, 4-bromo- has CAS registry number 1732-26-9. It belongs to the product category of Pyrenes. This chemical's molecular formula is C16H9Br and molecular weight is 281.1467. What's more, its IUPAC name is 4-Bromopyrene. In addition, it should be kept out of the reach of children.
Physical properties about Pyrene, 4-bromo- are: (1)ACD/LogP: 5.94; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.94; (4)ACD/LogD (pH 7.4): 5.94; (5)ACD/BCF (pH 5.5): 19338.63; (6)ACD/BCF (pH 7.4): 19338.63; (7)ACD/KOC (pH 5.5): 40720.2; (8)ACD/KOC (pH 7.4): 40720.2; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.858; (14)Molar Refractivity: 80.15 cm3; (15)Molar Volume: 178.1 cm3; (16)Polarizability: 31.77×10-24 cm3; (17)Surface Tension: 62.1 dyne/cm; (18)Density: 1.578 g/cm3; (19)Flash Point: 209.4 °C; (20)Enthalpy of Vaporization: 65.05 kJ/mol; (21)Boiling Point: 422.5 °C at 760 mmHg; (22)Vapour Pressure: 5.91E-07 mmHg at 25 °C.
Uses of Pyrene, 4-bromo-: it is used to produce other chemicals. For example, it is used to produce 9, 12-Dihydro-9, 12-epoxybenzo[e]pyrene by heating. The reaction needs reagent Sodium amide and solvent Tetrahydrofuran. The reaction time is 4 hours. The yield is about 21 %.
![(2E)-3-Phenylprop-2-en-1-ol can react with Furan to get 9, 12-Dihydro-9, 12-epoxybenzo[e]pyrene.](/UserFilesUpload/Uses of Pyrene, 4-bromo-.png)
You can still convert the following datas into molecular structure:
(1) SMILES: Brc4cc2cccc1ccc3c(c12)c4ccc3
(2) InChI: InChI=1/C16H9Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h1-9H
(3) InChIKey: QMHTZTOPYZKQLC-UHFFFAOYAG