Enciclopedia Química / Organic Intermediate / Pharmaceutical Intermediates / Organic Intermediates

1,2-dicloro-3-yodobenceno

CAS：2401-21-0
MW:272.894
MF：C6H3Cl2I

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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Nombres y Identificadores
Propiedades
Seguridad
MSDS
NMR El espectro.
otra información
Datos químicos computacionales
información real del producto

1. Nombres y Identificadores

1.1 Nombre del producto: 1,2-dicloro-3-yodobenceno

1.2 Sinónimos: 2,3-Dichloro-1-iodobenzene;2,3-DICHLOROIODOBENZENE;1,2-DICHLORO-3-IODOBENZENE;1-Iodo-2,3-dichlorobenzene;1 2-DICHLORO-3-IODOBENZENE 97%;4-IodotolueneDichloride(Tol-Icl2);2,3-Dichloroiodobenzene, 98+%;1,2-Dichloro-3-iodobenzene,98+%

1.3 CAS No.: 2401-21-0

1.4 CID: 75459

1.5 Número EINECS: 219-276-0

1.6 Fórmula molecular: C6H3Cl2I

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 Canónico SMILES: C1=CC(=C(C(=C1)I)Cl)Cl

1.10 Isómero SMILES: C1=CC(=C(C(=C1)I)Cl)Cl

2. Propiedades

2.1 Punto de fusión: 35-36 ° C (encendido)

2.2 Almacenamiento: 0 10-° C

3. Seguridad

3.1 Códigos de peligro: Xi

3.2 Frase R: 36/37/38-20/21/22

3.3 Frase S: 26-37/39-24/25-36/37/39

3.4 WGK Alemania: 3

3.5 Seguridad y riesgos

Códigos de peligro	Xi
Frase R	36/37/38-20/21/22
Frase S	26-37/39-24/25-36/37/39
WGK Alemania	3
Nota de peligro	Irritante

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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 El espectro.

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. Árbol de objetos

2401-21-0Total: 3 Árbol de objetos

95-50-1 34 Productores

2401-21-0 72 Productores

591-50-4 238 Productores

2401-21-0 72 Productores

7. Precursores y productos

Precursores:

591-50-4

95-50-1

608-27-5

Productos:

95-50-1

38444-93-8

41464-51-1

60233-25-2

6953-83-9

76842-07-4

38444-85-8

52704-70-8

38444-84-7

8. Datos químicos computacionales

Molecular Weight：272.894g/mol
Molecular Formula：C₆H₃Cl₂I
Compound Is Canonicalized：True
Exact Mass：3.8
XLogP3-AA：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==