Iodobenzene

Iupac Name：iodobenzene

Molecular Weight：204.00800

Modify Date.: 2022-10-28 02:42

Introduction: Colorless liquid, melting point-31.27℃, boiling point 188.3℃, 63-64℃（1.07kPa）, Flash point 74 ℃,density 1.8308（20/4℃）, refractive index1.6200（18.5℃） CLEAR YELLOW LIQUID View more+

Request For Quotation

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

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 InChkey: 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

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

View all

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: 209 Synthesis Route

71-43-2 200 Suppliers

591-50-4 240 Suppliers

98-95-3 67 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%

71-43-2 200 Suppliers

591-50-4 240 Suppliers

624-38-4 189 Suppliers

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

71-43-2 200 Suppliers

591-50-4 240 Suppliers

2217-79-0 14 Suppliers

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

View all

8. Precursor and Product

precursor:

100-58-3

106-42-3

536-80-1

108-67-8

98-80-6

636-98-6

536-74-3

931-88-4

71-43-2

101-84-8

873-49-4

733-53-9

95-93-2

932-72-9

486-25-9

108-95-2

View all

product :

55-21-0

624-38-4

139-66-2

122-79-2

98-95-3

122-97-4

122-39-4

622-37-7

456-56-4

603-34-9

391-45-7

67-36-7

501-65-5

703-18-4

829-85-6

636-31-7

98-61-3

636-98-6

638-21-1

589-87-7

637-87-6

959-27-3

696-33-3

932-72-9

608-74-2

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

questions about the synthesis of iodobenzene from aniline Oct 06 2021
I am conducting an experiment about synthesis of iodobenzene from aniline, referring to this site(and various sites) ( http://www.prepchem.com/synthesis-of-iodobenzene/ ). Below is my experimental process. Put 9.5   m L " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame...

12. Recommended Suppliers

Global235SuppliersView all >>

Hebei Fanggan New Material Technology Co., LTD Diamond member

1YR

Products:chemicals
Tel:0311-18503114-031178503114
Email:mandy@rilonchem.com

High quality Iodobenzene (591-50-4)

Purity:99%Packing: 200kg/bag FOB
Price: 60 USD/l
Time: 2023/05/30

Inquire

Wuhan Xiju Biotechnology Co., Ltd. Diamond member

2YRS

Products:My whatsapp:+86 13043111536 cas no.1451-82-7,79099-07-3,5449-12-7,5337-93-9,49851-31-2,288573-56-8
Tel:86-311-13164690256
Email:liya@wh-xiju.com

Iodobenzene CAS 591-50-4

Purity:99%Packing: 200kg/bag FOB
Price: 880 USD/kg
Time: 2023/05/30

Inquire

Xiamen wonderful Biotechnology Co., Ltd. Diamond member

1YR

Products:Top quality and high purity with safe transportation and low price
Tel:+86131-10924135-13110924135
Email:Cici@xmwonderfulbio.com

Iodobenzene

Purity:99%Packing: 200kg/bag FOB
Price: 1 USD/kg
Time: 2023/05/30

Inquire

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

4YRS

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: 2023/02/03

Inquire

Guangzhou Sunton Biotechnology Co., Ltd. Diamond member

3YRS

Products:Chemical raw materials, pharmaceutical intermediates 4f-adb;5cl-adb-a;eutylone;U48800;BK-EBDP;SGT78
Tel:+86-0311-13373049538
Email:admin@sunton88.com

Iodobenzene