3D Mol Similar

1-OCTADECANESULFONYL CHLORIDE

: Iupac Name：octadecane-1-sulfonyl chloride; CAS No.: 10147-41-8; Molecular Weight：353.002; Modify Date.: 2022-11-22 18:51

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 1-OCTADECANESULFONYL CHLORIDE; 1.2 Synonyms; 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 No.: 10147-41-8

1.4 CID: 66281

1.5 EINECS(EC#): 233-417-3

1.6 Molecular Formula: 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 Canonical Smiles: CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

1.10 Isomers Smiles: CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl

2. Properties

2.1 Density: 0.985

2.1 Melting point: 58-60°C

2.1 Boiling point: 430.5°C at 760 mmHg

2.1 Refractive index: 1.465

2.1 Flash Point: 214.2°C

2.1 Precise Quality: 352.22000

2.1 PSA: 42.52000

2.1 logP: 7.89730

2.1 Storage: Moisture Sensitive. Ambient temperatures.

3. Safety and Handling

3.1 Risk Statements: R34

3.1 Safety Statements: S26;S36/37/39;S45

3.1 Packing Group: II

3.1 Hazard Class: 8

3.1 Hazard Declaration: H314

3.1 RIDADR: 3261

3.1 Caution Statement: P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, P501

3.1 Sensitive: Moisture Sensitive

4. MSDS

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

View all

5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Synthesis Route

10147-41-8Total: 5 Synthesis Route

593-45-3 67 Suppliers

10147-41-8 3 Suppliers

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

6140-87-0

10147-41-8 3 Suppliers

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

3386-33-2 79 Suppliers

10147-41-8 3 Suppliers

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

View all

7. Precursor and Product

precursor:

6140-87-0

58821-59-3

3386-33-2

112096-11-4

593-45-3

product :

3386-33-2

13893-34-0

8. Other Information

8.0 BRN: 1794152

9. Computational chemical data

Molecular Weight: 353.002g/mol
Molecular Formula: 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==