Neopentyl tosylate

Base Information

• Chemical Name: Neopentyl tosylate
• CAS No.: 2346-07-8
• Molecular Formula: C12H18O3S
• Molecular Weight: 242.339
• Hs Code.: 2905199090
• NSC Number: 137874
• DSSTox Substance ID: DTXSID40300617
• Nikkaji Number: J103.069H
• Wikidata: Q82043828
• Mol file: 2346-07-8.mol

Synonyms:Neopentyl tosylate;2346-07-8;Neopentyl 4-methylbenzenesulfonate;Neopentyl p-toluenesulfonate;2,2-dimethylpropyl 4-methylbenzenesulfonate;Neopentyl alcohol, p-toluenesulfonate;1-Propanol, 2,2-dimethyl-, 1-(4-methylbenzenesulfonate);neo-pentyl tosylate;2,2-dimethylpropyl 4-methylbenzene-1-sulfonate;SCHEMBL2513029;DTXSID40300617;Neopentyl 4-methylbenzenesulfonate #;CCG-48507;NSC137874;AKOS001035556;NSC-137874;1-Propanol,2-dimethyl-, p-toluenesulfonate;1-Propanol, 2,2-dimethyl-, p-toluenesulfonate;EN300-216820;1-Propanol,2-dimethyl-, 4-methylbenzenesulfonate;SR-01000638042-1;1-Propanol, 2,2-dimethyl-, 4-methylbenzenesulfonate;Z56763864

Chemical Property of Neopentyl tosylate

Chemical Property:

• Vapor Pressure: 0.000197mmHg at 25°C
• Melting Point: 48-49 °C
• Boiling Point: 338°Cat760mmHg
• Flash Point: 158.2°C
• PSA: 51.75000
• Density: 1.101g/cm³
• LogP: 3.82720
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 242.09766561
• Heavy Atom Count: 16
• Complexity: 300

Purity/Quality:

99% ^*data from raw suppliers

Neopentyl4-methylbenzenesulfonate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)C

Technology Process of Neopentyl tosylate

There total 6 articles about Neopentyl tosylate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

2,2-dimethyl-propanol-1 (75-84-3) + p-toluenesulfonyl chloride (98-59-9) → neopentyl tosylate (2346-07-8)

Guidance literature:

With pyridine; 1.) 0 deg C, 30 min 2.) 20 deg C, 3 h;

DOI:10.1002/hlca.19800630610

Reference yield: 20.0%

toluene-4-sulfonic acid (104-15-4) + neopentyloxy(diphenyl)-λ6-sulfanenitrile (212077-64-0) → 2-methyl-but-2-ene (513-35-9) + S,S-diphenylsulphoximine (22731-83-5) + neopentyl tosylate (2346-07-8) + Toluene-4-sulfonic acid 1,1-dimethyl-propyl ester

Guidance literature:

In chloroform-d1; at 20 ℃; for 48h; Further byproducts given;

DOI:10.1002/hc.20006

Reference yield: 2.0%

N,N-dimethyl-2-<(2,2-dimethylpropoxy)sulfonyl>ethanaminium p-toluenesulfonate (83634-80-4) → neopentyl tosylate (2346-07-8)

Guidance literature:

In toluene; at 110 ℃; for 24h;

DOI:10.1021/ja00389a038

upstream raw materials:

2,2-dimethyl-propanol-1

p-toluenesulfonyl chloride

N,N-dimethyl-2-<(2,2-dimethylpropoxy)sulfonyl>ethanaminium p-toluenesulfonate

toluene-4-sulfonic acid

Downstream raw materials:

methyl p-toluene sulfonate

neopentyl phenyl sulphide

naphthalene

Isobutane