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Cas Database |
| Name |
1-Bromopyrene |
EINECS | 626-844-5 |
| CAS No. | 1714-29-0 | Density | 1.578 g/cm3 |
| PSA | 0.00000 | LogP | 5.34650 |
| Solubility | N/A | Melting Point |
102-105 °C |
| Formula | C16H9Br | Boiling Point | 422.5 °C at 760 mmHg |
| Molecular Weight | 281.151 | Flash Point | 209.4 °C |
| Transport Information | N/A | Appearance | light yellow solid |
| Safety | 26-36 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
3-Bromopyrene; |
Article Data | 74 |
1-Bromopyrene Synthetic route
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide In dichloromethane for 2h; | 100% |
| With hydrogen bromide; dihydrogen peroxide In methanol; diethyl ether; water at 15 - 20℃; for 12.25h; | 96% |
| With N-Bromosuccinimide; dibenzoyl peroxide In N,N-dimethyl-formamide at 20℃; | 96% |
- 1714-29-0
1-bromopyrene
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In dichloromethane at 0 - 20℃; for 1h; | 96.08% |
- 1714-29-0
1-bromopyrene
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere; | 93.24% |
- 1714-29-0
1-bromopyrene
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere; | 91.1% |
- 1714-29-0
1-bromopyrene
| Conditions | Yield |
|---|---|
| With methanesulfonic acid In dichloromethane at 0 - 20℃; for 1h; | 84.7% |
- 1714-29-0
1-bromopyrene
| Conditions | Yield |
|---|---|
| With RhCl(PPh3)3 at 290℃; |
1-Bromopyrene Specification
The IUPAC name of this chemical is 1-bromopyrene. With the CAS registry number 1714-29-0, it is also named as Pyrene, 1-bromo-. The product's categories are Aromatic Compounds; Electronic Chemicals; Pyrenes; Aryl; C13 to C37+; Halogenated Hydrocarbons. It is light yellow solid which is stable under normal temperature and pressure. Additionally, this chemical should be sealed in the container and avoided direct sunshine.
The other characteristics of this product can be summarized as: (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)Index of Refraction: 1.858; (13)Molar Refractivity: 80.15 cm3; (14)Molar Volume: 178.1 cm3; (15) Polarizability: 31.775×10-24 cm3; (16)Surface Tension: 62.1 dyne/cm; (17)Enthalpy of Vaporization: 65.05 kJ/mol; (18)Vapour Pressure: 5.91E-07 mmHg at 25°C; (19)Exact Mass: 279.988763; (20) MonoIsotopic Mass: 279.988763; (21)Heavy Atom Count: 17; (22)Complexity: 300.
Preparation of 1-Bromopyrene: It can be obtained by pyrene. This reaction needs reagents bromine and tetrachloromethane.
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Uses of 1-Bromopyrene: It can react with methanol to get methyl-pyren-1-yl ether. This reaction needs reagent CuI and solvent dimethylformamide by heating. The reaction time is 3 hours. The yield is 91%.
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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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc4ccc2ccc1cccc3c1c2c4cc3
2. InChI:InChI=1/C16H9Br/c17-14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
3. InChIKey:HYGLETVERPVXOS-UHFFFAOYAT
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