3D Mol Similar

1,2-ジクロロ-3-ヨードベンゼン

: IUPAC名称：1,2-dichloro-3-iodobenzene; CAS登録番号: 2401-21-0; 分子量：272.9

見積りを送ります

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-iodobenzene2,3-DICHLOROIODOBENZENE1,2-DICHLORO-3-IODOBENZENE1-Iodo-2,3-dichlorobenzene1 2-DICHLORO-3-IODOBENZENE 97%4-IodotolueneDichloride(Tol-Icl2)2,3-Dichloroiodobenzene, 98+%1,2-Dichloro-3-iodobenzene,98+%

1.3 CAS登録番号: 2401-21-0

1.4 CID: 75459

1.5 EINECS番号: 219-276-0

1.6 分子式: 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 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 密度: 2.015

2.2 融点: 35-36°C（点灯）

2.3 沸点: 123-126°C20mmHg（lit。）

2.4 屈折率: 1.642

2.5 よび点: >230 °F

2.6 PSA: 0.00000

2.7 logP: 3.59800

2.8 Storage: 0-10°C

3. セキュリティと処理

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 危険性の説明: H315

3.5 WGKドイツ: 3

3.6 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

文献:
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
産出: ~72%

591-50-4 238 しいれ業者

2401-21-0 72 しいれ業者

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

608-27-5 66 しいれ業者

2401-21-0 72 しいれ業者

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

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

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. その他の情報

8.1 BRN: 2247168

9. 計算化学データ

分子: 272.894g/mol
分子式: 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==

10. 推奨ベンダー

Global67しいれ業者すべてを表示 >>

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Iodobenzene Dichloride