(2H9)-tert-Butyl chloride

Base Information

• Chemical Name: (2H9)-tert-Butyl chloride
• CAS No.: 918-20-7
• Molecular Formula: C4Cl D9
• Molecular Weight: 101.497
• European Community (EC) Number: 213-041-6
• DSSTox Substance ID: DTXSID00238700
• Nikkaji Number: J195.210B
• Wikidata: Q83120978
• Mol file: 918-20-7.mol

Synonyms:2-Chloro-2-methylpropane-d9;918-20-7;(2H9)-tert-Butyl chloride;TERT-BUTYL CHLORIDE-D9-D;2-chloro-1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propane;EINECS 213-041-6;[2H9]-tert-butyl chloride;C4ClD9;perdeutero t-butyl chloride;C4-Cl-D9;SCHEMBL2913161;DTXSID00238700;AKOS015912769;HY-150519S;2-chloro-2-(?H?)methyl(?H?)propane;CS-0534856;2-Chloro-2-methylpropane-d9, 99 atom % D;D98912;Propane-1,1,1,3,3,3-d6, 2-chloro-2-(methyl-d3)-;Propane-1,1,1,3,3,3-d6,2-chloro-2-(methyl-d3)-(6ci,8ci,9ci)

Chemical Property of (2H9)-tert-Butyl chloride

Chemical Property:

• Vapor Pressure: 5.11 psi ( 20 °C)
• Melting Point: -25 °C(lit.)
• Refractive Index: n20/D 1.3819(lit.)
• Boiling Point: 51-52 °C(lit.)
• Flash Point: 65 °F
• PSA: 0.00000
• Density: 0.933 g/mL at 25 °C
• LogP: 2.02370
• Storage Temp.: Refrigerator
• Solubility.: Chlroform (Soluble), Methanol (Slightly)
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 101.0957687
• Heavy Atom Count: 5
• Complexity: 25.1

Purity/Quality:

99% ^*data from raw suppliers

2-Chloro-2-methylpropane-d9 ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F
• Statements: 11
• Safety Statements: 16-29-33-7/9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)(C)Cl
• Isomeric SMILES: [2H]C([2H])([2H])C(C([2H])([2H])[2H])(C([2H])([2H])[2H])Cl
• Uses: Isotope labelled 2-Chloro-2-methylpropane is a starting molecule to carry out nucleophilic substitution reactions.

Technology Process of (2H9)-tert-Butyl chloride

There total 3 articles about (2H9)-tert-Butyl chloride 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:

[D9]-tert-butyl alcohol (25725-11-5) → tert-butyl chloride-d9 (918-20-7)

Guidance literature:

With hydrogenchloride; In water;

DOI:10.1021/ja9638521

Reference yield:

tert-butanol-d10 (53001-22-2) → tert-butyl chloride-d9 (918-20-7)

Guidance literature:

With diclazuril;

DOI:10.1021/ja00292a024

Reference yield:

→ tert-butyl chloride-d9 (918-20-7)

Guidance literature:

DOI:10.1039/jr9650006421 DOI:10.1021/jo00829a018 DOI:10.1002/jlcr.2590030113

upstream raw materials:

tert-butanol-d10

[D₉]-tert-butyl alcohol

Downstream raw materials:

2,2-dimethylpropanoic acid-d₉

isobutene-d8

3,3-(dimethyl-d6)-butan-4,4,4-d3-2-one

2,4-di(tert-butyl-d₉)-3,5,6-d₃-phenol

Refernces

• 1、 Zang, Yan,Kim, Jinheung,Dong, Yanhong,Wilkinson, Elizabeth C.,Appelman, Evan H.,Que Jr., Lawrence. "Models for nonheme iron intermediates: Structural basis for tuning the spin states of Fe(TPA) complexes". . p. 4197 - 4205. Retrieved 1997.