3D Mol Similar

1,2-Dichloro-3-iodobenzene

: Iupac Name：1,2-dichloro-3-iodobenzene; CAS No.: 2401-21-0; Molecular Weight：272.894; Modify Date.: 2022-11-29 09:31; Introduction:
1,2-Dichloro-3-iodobenzene, with the chemical formula C6H3Cl2I and CAS registry number 2401-21-0, is a compound known for its applications in various chemical processes. This yellow crystalline solid is characterized by its chlorine and iodine functional groups. It is commonly used as a reagent in organic synthesis, offering a versatile platform for the introduction of chlorine and iodine moieties into different molecules. 1,2-Dichloro-3-iodobenzene is also used as a starting material for the synthesis of pharmaceuticals and agrochemicals. It is important to handle this compound with caution, as it may be harmful if swallowed, inhaled, or in contact with skin. Safety precautions should be followed when working with 1,2-Dichloro-3-iodobenzene to ensure the well-being of individuals and the environment.
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1. Names and Identifiers

: 1.1 Name; 1,2-Dichloro-3-iodobenzene; 1.2 Synonyms; 1,2-Dichlor-3-iodbenzol 1,2-DICHLORO-3-IODOBENZENE 1,2-dichloro-3-iodo-benzene 1,2-dichloro-6-iodobenzene 1-Iodo-2,3-dichlorobenzene 2,3-Dichloriodobenzene 2,3-dichloro iodobenzene 2,3-Dichloro-1-iodobenzene 2,3-DICHLOROIODOBENZENE 2,3-Dichlorophenyl iodide 4-IodotolueneDichloride(Tol-Icl2) Benzene, 1,2-dichloro-3-iodo- benzene,1,2-dichloro-3-iodo EINECS 219-276-0 iodobenzene dichloride MFCD00001034; View all

1.3 CAS No.: 2401-21-0

1.4 CID: 75459

1.5 EINECS(EC#): 219-276-0

1.6 Molecular Formula: C6H3Cl2I (isomer)

1.7 Inchi: InChI=1S/C6H3Cl2I/c7-4-2-1-3-5(9)6(4)8/h1-3H

1.8 InChIkey: VGJKBWPZBVBXGI-UHFFFAOYSA-N

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

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

2. Properties

2.1 Density: 2.015

2.1 Melting point: 35℃

2.1 Boiling point: 123-126℃ (20 mmHg)

2.1 Refractive index: 1.642

2.1 Flash Point: >230 °F

2.1 Precise Quality: 271.86600

2.1 PSA: 0.00000

2.1 logP: 3.59800

2.1 Appearance: white to light yellow crystal

2.2 Storage: Light Sensitive. Ambient temperatures.

2.3 Chemical Properties: white crystalline mass 1,2-Dichloro-3-iodobenzeneSupplier

2.4 Color/Form: White

2.5 Water Solubility: Insoluble

2.6 Stability: Stable at room temperature in closed containers under normal storage and handling conditions.

2.7 StorageTemp: Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: 26-37/39-24/25

3.1 Hazard Declaration: H315

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

3.1 Sensitive: Light Sensitive

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. 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. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 90 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : liquid film

Mass

6. Synthesis Route

2401-21-0Total: 3 Synthesis Route

95-50-1 34 Suppliers

2401-21-0 72 Suppliers

Literatures:
Naka, Hiroshi; Uchiyama, Masanobu; Matsumoto, Yotaro; Wheatley, Andrew E. H.; McPartlin, Mary; Morey, James V.; Kondo, Yoshinori Journal of the American Chemical Society, 2007 , vol. 129, # 7 p. 1921 - 1930
Yield: ~72%

591-50-4 238 Suppliers

2401-21-0 72 Suppliers

Literatures:
American Cyanamid Company Patent: US4203918 A1, 1980 ; Title/Abstract Full Text Show Details American Cyanamid Co. Patent: US4358607 A1, 1982 ;
Yield: ~93%

608-27-5 66 Suppliers

2401-21-0 72 Suppliers

Literatures:
Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), , p. 1593 - 1598
Yield: null

7. Precursor and Product

precursor:

591-50-4

95-50-1

608-27-5

product :

95-50-1

38444-93-8

41464-51-1

60233-25-2

180868-99-9

6953-83-9

61798-70-7

76842-07-4

41464-43-1

38444-85-8

52704-70-8

38444-84-7

8. Computational chemical data

Molecular Weight: 272.894g/mol
Molecular Formula: C₆H₃Cl₂I
Compound Is Canonicalized: True
XLogP3-AA: 3.8
Exact Mass: 271.86565
Monoisotopic Mass: 271.86565
Complexity: 97.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 9
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: AAADcQBgAAAGAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAIgAAAACAKCECAwAIAAAACAACBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAAAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAA==

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