1-Chloro-2,2-dimethylpropane

Base Information

• Chemical Name: 1-Chloro-2,2-dimethylpropane
• CAS No.: 753-89-9
• Molecular Formula: C5H11Cl
• Molecular Weight: 106.595
• Hs Code.: 2903190090
• European Community (EC) Number: 212-040-8
• UNII: J3J2EQV2JR
• DSSTox Substance ID: DTXSID7061069
• Nikkaji Number: J6.965E
• Wikidata: Q76180821
• Mol file: 753-89-9.mol

Synonyms:neopentyl chloride

Chemical Property of 1-Chloro-2,2-dimethylpropane

Chemical Property:

• Appearance/Colour: colorless liq.
• Vapor Pressure: 73.3mmHg at 25°C
• Melting Point: -20 °C(lit.)
• Refractive Index: n20/D 1.4039(lit.)
• Boiling Point: 86.9 °C at 760 mmHg
• Flash Point: 16 °F
• PSA: 0.00000
• Density: 0.87 g/cm³
• LogP: 2.27130
• Water Solubility.: Miscible with organic solvents. Immiscible with water.
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 106.0549280
• Heavy Atom Count: 6
• Complexity: 33.7

Purity/Quality:

99% ^*data from raw suppliers

1-Chloro-2,2-dimethylpropane >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F;Xn
• Hazard Codes: F,Xn
• Statements: 11-22-43
• Safety Statements: 16-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Halogenated Aliphatics, Saturated
• Canonical SMILES: CC(C)(C)CCl
• Uses: 1-Chloro-2,2-dimethylpropane is used as a reactant in the SN2 reaction for alkyl chlorides with Cl-; IMOMO(Integrated MO MO) method for large systems. 1-Chloro-2,2-dimethylpropane was used as a substrate to perform the quantum mechanics calculations on LinB (a 33-kDa haloalkane dehalogenase from Sphingomonas paucimobilis UT26) to study which active site conformations and protonation states were eligible to result in catalysis.

Technology Process of 1-Chloro-2,2-dimethylpropane

There total 29 articles about 1-Chloro-2,2-dimethylpropane 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: 99.0%

2,2-dimethyl-propanol-1 (75-84-3) → neopentyl chloride (753-89-9)

Guidance literature:

With 1,3,5-trichloro-2,4,6-triazine; N,N-dimethyl-formamide; In dichloromethane; at 25 ℃; for 12h;

DOI:10.1021/ol017168p

Reference yield: 88.0%

1-neopentyl-2,4-diphenyl-5,6-dihydrobenzoquinolinium chloride (87444-94-8) → neopentyl chloride (753-89-9)

Guidance literature:

at 130 - 150 ℃; under 0.3 - 0.8 Torr;

Reference yield: 88.0%

N,N-Dichloroneopentylamine (69083-99-4) → neopentyl chloride (753-89-9)

Guidance literature:

at 250 ℃; injected neat, 20percent SE-30 on fire-brick;

DOI:10.1021/jo01314a003

upstream raw materials:

diazomethane

tertiary butyl chloride

methylene

neopentyl chlorosulfite

Downstream raw materials:

methylbutane

2,2-dimethylhexane

propene

propane

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