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Iodobenzene structure
Iodobenzene structure

Iodobenzene

Iupac Name:iodobenzene
CAS No.: 591-50-4
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+
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

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
  • 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...
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