3D Mol Similar

Iodobenzene

: Iupac Name：iodobenzene; CAS No.: 591-50-4; Molecular Weight：204.00800; Modify Date.: 2022-10-28 02:42; Introduction:
Iodobenzene, with the chemical formula C6H5I and CAS registry number 591-50-4, is a compound known for its applications in various chemical processes. This colorless liquid, also referred to as phenyl iodide, is characterized by its iodine functional group attached to a benzene ring. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of iodine into different molecules. Iodobenzene is also used as a precursor in the production of pharmaceuticals, dyes, and other specialty chemicals. It is important to handle iodobenzene with caution, as it is toxic and can cause skin and eye irritation. Overall, iodobenzene plays a crucial role in the field of chemistry, enabling the synthesis of diverse compounds with iodine-containing functional groups.
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1. Names and Identifiers

: 1.1 Name; Iodobenzene; 1.2 Synonyms; 1-Iodobenzene 4-Iodobenzene Benzene iodide Benzene, iodo- Benzene,iodo Benzene,iodo- benzeneiodide EINECS 209-719-6 iodinebenzol iodo-benzen iodo-benzene IODOPHENYL MFCD00001029 NSC 9244 Phenyl iodide; View all

1.3 CAS No.: 591-50-4

1.4 CID: 11575

1.5 EINECS(EC#): 209-719-6

1.6 Molecular Formula: C6H5I (isomer)

1.7 Inchi: InChI=1S/C6H5I/c7-6-4-2-1-3-5-6/h1-5H

1.8 InChIkey: SNHMUERNLJLMHN-UHFFFAOYSA-N

1.9 Canonical Smiles: C1=CC=C(C=C1)I

1.10 Isomers Smiles: C1=CC=C(C=C1)I

2. Properties

2.1 Density: 1.830g/mLat 20°C

2.1 Melting point: −29°C(lit.)

2.1 Boiling point: 188°C(lit.)

2.1 Refractive index: n20/D 1.62(lit.)

2.1 Flash Point: 74 °C

2.1 Precise Quality: 203.94400

2.1 PSA: 0.00000

2.1 logP: 2.29120

2.1 Solubility: 0.34g/l (experimental)

2.2 Appearance: Clear to amber liquid

2.3 Storage: Light Sensitive. Ambient temperatures.

2.4 Color/Form: Liquid

2.5 Decomposition: Upon decomposition it emits toxic fumes of /iodine;/.

2.6 Water Solubility: insoluble

2.7 Stability: Stable under normal temperatures and pressures.

2.8 StorageTemp: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from light.

3. Use and Manufacturing

3.1 GHS Classification: Signal: Warning
GHS Hazard Statements
Aggregated GHS information provided by 36 companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Reported as not meeting GHS hazard criteria by 1 of 36 companies. For more detailed information, please visit ECHA C&L website

Of the 7 notification(s) provided by 35 of 36 companies with hazard statement code(s):

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H319 (77.14%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (14.29%): Harmful if inhaled [Warning Acute toxicity, inhalation]

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P312, P304+P312, P304+P340, P305+P351+P338, P312, P330, P337+P313, and P501; View all

3.2 Methods of Manufacturing: Obtained by diazotizing aniline; and then treating with an aqueous solution of KI, or by the action of HNO3 on a mixture of C6H6 and iodine;.

3.3 Purification Methods: Wash it with dilute aqueous Na2S2O3, then water. Dry it with CaCl2 or CaSO4, decolourise with charcoal and distil it under reduced pressure then store it with mercury or silver powder to stabilise it. [Beilstein 5 IV 688.] Iodobenzene Preparation Products And Raw materials Raw materials

3.4 Usage: suzuki reaction

4. Safety and Handling

4.1 Hazard Codes: Xi

4.1 Risk Statements: R22; R36

4.1 Safety Statements: S26-S36

4.1 RIDADR: 25kgs

4.1 WGK Germany: 3

4.1 RTECS: DA3390000

4.1 Sensitive: Light Sensitive

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H319 Causes serious eye irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

ESR : GAMMA-IRRAD., ADSORBED ON SILICA-GEL, 77K

ESR : PHOTOLYSIS IN MTHF, 77K

ESR : REACTION WITH NA AT 77K

13C NMR : in CDCl3

1H NMR : 90 MHz in CDCl3

1H NMR : parameter in CDCl3

IR : liquid film

Mass

Mass spectrum (electron ionization)

UV/Visible spectrum

7. Synthesis Route

591-50-4Total: 292 Synthesis Route

71-43-2 202 Suppliers

591-50-4 238 Suppliers

98-95-3 66 Suppliers

Literatures:
Journal of Organic Chemistry USSR (English Translation), , vol. 24, # 11 p. 2029 - 2035 Zhurnal Organicheskoi Khimii, , vol. 24, # 11 p. 2251 - 2258
Yield: ~95%

71-43-2 202 Suppliers

591-50-4 238 Suppliers

624-38-4 188 Suppliers

Literatures:
Chemische Berichte, , vol. 67, p. 917,920, 926
Yield: null

71-43-2 202 Suppliers

591-50-4 238 Suppliers

2217-79-0 14 Suppliers

Literatures:
Bulletin of the Chemical Society of Japan, , vol. 70, # 7 p. 1665 - 1669
Yield: ~42%

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8. Precursor and Product

precursor:

78-27-3

624-38-4

100-58-3

536-80-1

108-67-8

98-80-6

636-98-6

536-74-3

931-88-4

71-43-2

368-41-2

101-84-8

629-05-0

95-93-2

932-72-9

486-25-9

108-95-2

View all

product :

98-09-9

86-74-8

98-08-8

55-21-0

67-36-7

624-38-4

501-65-5

58-72-0

90-41-5

91-40-7

98-80-6

94-50-8

98-61-3

101-84-8

122-79-2

139-66-2

98-11-3

98-95-3

88-87-9

122-97-4

932-72-9

122-39-4

622-37-7

108-86-1

View all

9. Other Information

9.0 Usage: Iodobenzene is used to prepare biphenyl and stilbene. It reacts with magnesium to form the Grignard reagent, a phenylmagnesium iodide used in organic synthesis. It finds application as a solid chlorine source by reacting with chlorine to form a complex, iodobenzene dichloride. It serves as a substrate in Sonogashira reaction which is used to form a carbon-carbon bond between a terminal alkyne and an aryl halide.

10. Computational chemical data

Molecular Weight: 204.00800g/mol
Molecular Formula: C₆H₅I
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 203.94360
Monoisotopic Mass: 203.94360
Complexity: 46.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 7
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBgAAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAgAAAACACCEAAwAIAAAACAACBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

What are the properties and preparation methods of Iodobenzene? Sep 12 2024
Iodobenzene is a common halogenated benzene compound with diverse chemical reactivity. It is often used as a basic chemical reagent in organic synthesis, widely employed to introduce a phenyl group in..
What are the Chemical Properties of 3-Bromo-6-Chloro-2-Fluoro Iodobenzene? May 15 2024
3-Bromo-6-Chloro-2-Fluoro Iodobenzene is a polyhalogenated benzene compound with excellent chemical reactivity. It has poor solubility in water but good solubility in common organic solvents. The chem..
What is the main application of Iodobenzene and how should we choose the right supplier? Feb 11 2023
When purchasing Iodobenzene, it is important to not only select the manufacturer but also have a detailed understanding of the product's bioactivity, chemical properties, and functions. Only with a be..
What are the emergency measures for contact with Iodobenzene? Mar 29 2022
Iodobenzene is a substance with a distinct odor that can cause irritating problems. It is important to handle it correctly to avoid serious health hazards. So, what should be done in case of contact w..

12. Recommended Suppliers

Global224SuppliersView all >>

Zhejiang Haizhou Pharmaceutical Co., Ltd. Diamond member

12YRS

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Iodobenzene

Purity:99%Packing: 200kg/bag FOB
Price:
Time: 2024/11/06

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Hubei Jiutian Bio-medical Technology Co., Ltd Diamond member

5YRS

Products:electronic chemicals; pharmaceutical intermediates;pesticide intermediates;ultraviolet absorbent; food additives
Tel:86-173-54350817
Email:Ryan@jiutian-bio.com

Iodobenzene 591-50-4 manufacturer/low price/high quality/in stock

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kilogram
Time: 2024/09/17

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Hangzhou Dingyan Chem Co.,Ltd Diamond member

1YR

Products:Export business of hi-tech products such as pharmaceutical materials (APIs), pharmaceutical intermediates, fine chemicals and biochemical reagents, etc.
Tel:86-571-86465881
Email:sales9@dingyanchem.com

Iodobenzene