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1-Bromo-3-iodobenzene

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Name

1-Bromo-3-iodobenzene

EINECS 209-703-9
CAS No. 591-18-4 Density 2.215 g/cm3
PSA 0.00000 LogP 3.05370
Solubility Insoluble in water Melting Point -9.3 °C
Formula C6H4BrI Boiling Point 239.6 °C at 760 mmHg
Molecular Weight 282.906 Flash Point 105.3 °C
Transport Information N/A Appearance Clear colourless to light yellow liquid
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 591-18-4 (1-Bromo-3-iodobenzene) Hazard Symbols IrritantXi
Synonyms

1-Bromo-5-iodobenzene;1-Iodo-3-bromobenzene;3-Bromo-1-iodobenzene;3-Bromoiodobenzene;3-Bromophenyl iodide;3-Iodobromobenzene;m-Bromoiodobenzene;

Article Data 15

1-Bromo-3-iodobenzene Synthetic route

585-76-2

m-bromobenzoic acid

591-18-4

1-Bromo-3-iodobenzene

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With sodium tetrachloropalladate; sodium carbonate In water at 40℃; for 5.5h; Yields of byproduct given;A n/a
B 14%
C 76%
1711-09-7

3-bromobenzoyl chloride

591-18-4

1-Bromo-3-iodobenzene

Conditions
ConditionsYield
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
ConditionsYield
With tert.-butylhydroperoxide; iodine at 289.9℃; for 0.0272222h; Product distribution;A 47.6%
B 28.9%
C 23.5%
626-01-7

3-Iodoaniline

591-18-4

1-Bromo-3-iodobenzene

Conditions
ConditionsYield
Ueberfuehrung in das Diazoperbromid und Zersetzung;
591-19-5

3-bromoaniline

591-18-4

1-Bromo-3-iodobenzene

Conditions
ConditionsYield
With iodine
63520-49-0

1-Iod-3-(trimethylsilyl)benzol

591-18-4

1-Bromo-3-iodobenzene

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
In water at 60℃; Product distribution; Mechanism; relative rates of decomposition of the 9-I-2 intermediate;

1-Bromo-3-iodobenzene 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 %. 

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 %.

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

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