化学百科 / Organic Intermediate / Pharmaceutical Intermediates / Organic Intermediates

1,2-ジクロロ-3-ヨードベンゼン

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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名前と識別子
性質
安全文
MSDS情報
NMR スペクトル
その他の情報
計算化学データ
実際の製品情報

1. 名前と識別子

1.1 商品名: 1,2-ジクロロ-3-ヨードベンゼン

1.2 同義語: 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 EINECS番号: 219-276-0

1.6 分子式: 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 標準的な SMILES: C1=CC(=C(C(=C1)I)Cl)Cl

1.10 異性体 SMILES: C1=CC(=C(C(=C1)I)Cl)Cl

2. 性質

2.1 融点: 35-36°C（点灯）

2.2 沸点: 123-126°C20mmHg（lit。）

2.3 Storage: 0-10°C

3. 安全文

3.1 ハザードコード: Xi

3.2 Rフレーズ: 36/37/38-20/21/22

3.3 Sフレーズ: 26-37/39-24/25-36/37/39

3.4 WGKドイツ: 3

3.5 安全と危険

ハザードコード	Xi
Rフレーズ	36/37/38-20/21/22
Sフレーズ	26-37/39-24/25-36/37/39
WGKドイツ	3
ハザードノート	刺激

4. MSDS情報

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

すべてを表示

5. NMR スペクトル

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. 合成路線

2401-21-0Total: 3 合成路線

95-50-1 34 しいれ業者

2401-21-0 72 しいれ業者

591-50-4 238 しいれ業者

2401-21-0 72 しいれ業者

7. 前駆体と製品

上位製品:

591-50-4

95-50-1

608-27-5

下流製品:

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. 計算化学データ

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==