3D Mol Similar

一-オクタデシルクロリド

: IUPAC名称：octadecane-1-sulfonyl chloride; CAS登録番号: 10147-41-8; 分子：353.002

見積りを送ります

1. 名前と識別子

: 1.1 商品名; 一-オクタデシルクロリド; 1.2 シノニム; 1-Octadecanesulfonic acid chloride 1-OCTADECANESULFONYL CHLORIDE 1-Octadecylsulfonyl chloride Octadecan-1-sulfonyl chloride Octadecan-1-sulfonylchlorid octadecane-1-sulfonyl chloride octadecane-1-sulphonyl chloride Octadecylsulfonyl chloride

1.3 CAS登録番号: 10147-41-8

1.4 CID: 66281

1.5 EINECS番号: 233-417-3

1.6 分子式: C18H37ClO2S (isomer)

1.7 Inchi: InChI=1S/C18H37ClO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3

1.8 InchiKey: VDRWNKIQBYUKGD-UHFFFAOYSA-N

1.9 標準的な SMILES: CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

1.10 異性体 SMILES: CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

2. 性質

2.1 密度: 0.985

2.2 融点: 58-60°C

2.3 沸騰点: 430.5°C at 760 mmHg

2.4 屈折率: 1.465

2.5 よび点: 214.2°C

2.6 PSA: 42.52000

2.7 logP: 7.89730

3. セキュリティと処理

3.1 リスクコード: R34

3.2 危険カテゴリ: 8

3.3 危険性の説明: H314

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

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 : Predict

1H NMR : Predict

6. 合成路線

10147-41-8Total: 5 合成路線

593-45-3 67 しいれ業者

10147-41-8 3 しいれ業者

文献:
Fekarcha, Latifa; Tazerouti, Amel Journal of Surfactants and Detergents, 2012 , vol. 15, # 4 p. 419 - 431
産出: null

6140-87-0

10147-41-8 3 しいれ業者

文献:
Korea Research Instititute of Bioscience and Biotechnology; Seoul Pharma, Co., Ltd. Patent: US2010/144708 A1, 2010 ; Location in patent: Page/Page column 14 ;
産出: null

3386-33-2 79 しいれ業者

10147-41-8 3 しいれ業者

文献:
Fekarcha, Latifa; Tazerouti, Amel Journal of Surfactants and Detergents, 2012 , vol. 15, # 4 p. 419 - 431
産出: null

すべてを表示

7. 前駆体と製品

上位製品:

6140-87-0

58821-59-3

3386-33-2

112096-11-4

593-45-3

下流製品 :

3386-33-2

13893-34-0

8. 計算化学データ

分子: 353.002g/mol
分子式: C₁₈H₃₇ClO₂S
Compound Is Canonicalized: True
XLogP3-AA: 9.2
Exact Mass: 352.2202793
Monoisotopic Mass: 352.2202793
Complexity: 310
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 42.5
Heavy Atom Count: 22
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: AAADcfB4MABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAIAAAAAAHBAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==