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| CAS No.: | 591-18-4 |
|---|---|
| Name: | 1-Bromo-3-iodobenzene |
| Article Data: | 15 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4BrI |
| Molecular Weight: | 282.906 |
| Synonyms: | 1-Bromo-5-iodobenzene;1-Iodo-3-bromobenzene;3-Bromo-1-iodobenzene;3-Bromoiodobenzene;3-Bromophenyl iodide;3-Iodobromobenzene;m-Bromoiodobenzene; |
| EINECS: | 209-703-9 |
| Density: | 2.215 g/cm3 |
| Melting Point: | -9.3 °C |
| Boiling Point: | 239.6 °C at 760 mmHg |
| Flash Point: | 105.3 °C |
| Solubility: | Insoluble in water |
| Appearance: | Clear colourless to light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 0.00000 |
| LogP: | 3.05370 |
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| Conditions | Yield |
|---|---|
| With N-iodo-succinimide; [4,4’-bis(1,1-dimethylethyl)-2,2’-bipyridine-N1,N1‘]bis [3,5-difluoro-2-[5-(trifluoromethyl)-2-pyridinyl-N]phenyl-C]iridium(III) hexafluorophosphate; iodine; caesium carbonate In 1,2-dichloro-ethane at 50℃; for 24h; Inert atmosphere; Irradiation; Sealed tube; | 80% |
| With 1-iodo-3,5,5-trimethylhydantoin In tetrachloromethane for 15h; Concentration; Reagent/catalyst; Solvent; Time; Reflux; Irradiation; | 61% |
- 89598-96-9
(3-bromophenyl)boronic acid
- 591-18-4
1-Bromo-3-iodobenzene
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide In acetonitrile at 81℃; for 6h; | 77% |
- 201230-82-2
carbon monoxide
- 150177-91-6
3-bromo-1-iodylbenzene
A
- 591-18-4
1-Bromo-3-iodobenzene
B
- 121-91-5
isophthalic acid
C
- 585-76-2
m-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With sodium tetrachloropalladate; sodium carbonate In water at 40℃; for 5.5h; Yields of byproduct given; | A n/a B 14% C 76% |
| Conditions | Yield |
|---|---|
| With tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In toluene at 100℃; for 12h; | 72% |
- 108-86-1
bromobenzene
- 108-95-2
phenol
A
- 591-18-4
1-Bromo-3-iodobenzene
B
- 583-55-1
1-Bromo-2-iodobenzene
C
- 589-87-7
1,4-bromoiodobenzene
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; iodine at 289.9℃; for 0.0272222h; Product distribution; | A 47.6% B 28.9% C 23.5% |
| Conditions | Yield |
|---|---|
| Ueberfuehrung in das Diazoperbromid und Zersetzung; |
| Conditions | Yield |
|---|---|
| With iodine |
- 63520-49-0
1-Iod-3-(trimethylsilyl)benzol
- 591-18-4
1-Bromo-3-iodobenzene
| Conditions | Yield |
|---|---|
| With bromine |
- 1711-10-0
3-iodobenzoyl chloride
A
- 66832-24-4
2-<(trichloromethyl)thio>pyridine
B
- 591-18-4
1-Bromo-3-iodobenzene
| Conditions | Yield |
|---|---|
| With 2,2'-azobis(isobutyronitrile); Bromotrichloromethane; 2-mercaptopyridine-1-oxide sodium salt at 100℃; for 0.0833333h; Heating; Yield given. Yields of byproduct given; |
- 139-02-6
sodium phenoxide
- 81447-71-4
m-bromodiphenyliodonium iodide
A
- 108-86-1
bromobenzene
B
- 101-84-8
diphenylether
C
- 591-50-4
iodobenzene
D
- 591-18-4
1-Bromo-3-iodobenzene
E
- 6876-00-2
3-bromodiphenyl ether
F
- 71-43-2
benzene
| Conditions | Yield |
|---|---|
| In water at 60℃; Product distribution; Mechanism; relative rates of decomposition of the 9-I-2 intermediate; |
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Specification
The IUPAC name of this chemical is 1-bromo-3-iodobenzene. With the CAS registry number 591-18-4, it is also named as Benzene, 1-bromo-3-iodo-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; API intermediates; Miscellaneous; Bromine Compounds; Iodine Compounds; Aryl; C6; Halogenated Hydrocarbons; Organohalides. It is clear colourless to light yellow liquid which is insoluble in water and sensitive to light. Additionally, 1-Bromo-3-iodobenzene 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: 4.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.03; (4)ACD/LogD (pH 7.4): 4.03; (5)ACD/BCF (pH 5.5): 677.74; (6)ACD/BCF (pH 7.4): 677.74; (7)ACD/KOC (pH 5.5): 3698.93; (8)ACD/KOC (pH 7.4): 3698.93; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.654; (13)Molar Refractivity: 46.84 cm3; (14)Molar Volume: 127.6 cm3; (15)Polarizability: 18.57×10-24 cm3; (16)Surface Tension: 46.4 dyne/cm; (17)Enthalpy of Vaporization: 45.72 kJ/mol; (18)Vapour Pressure: 0.0615 mmHg at 25°C; (19)Exact Mass: 281.854106; (20)MonoIsotopic Mass: 281.854106; (21)Heavy Atom Count: 8; (22)Complexity: 74.9.
Preparation of 1-Bromo-3-iodobenzene: It can be obtained by (3-bromo-phenyl)-dihydroxy-borane. This reaction needs reagent NIS and solvent acetonitrile at temperature of 81 °C. The reaction time is 6 hours. The yield is 77 %.
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Uses of 1-Bromo-3-iodobenzene: It can react with hex-3-yne to get 3'-bromo-2,3,4,5,6-pentaethyl-biphenyl. This reaction needs reagent pyridine, Zn and NiI2 and solvent acetonitrile at temperature of 60 °C. The reaction time is 24 hours. The yield is 40 %.
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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 gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Ic1cccc(Br)c1
2. InChI:InChI=1/C6H4BrI/c7-5-2-1-3-6(8)4-5/h1-4H
3. InChIKey:CTPUUDQIXKUAMO-UHFFFAOYAL