Benzonitrile, 4-fluoro-3-[(2-methoxyethoxy)methyl]- structure

3D Mol Similar

Benzonitrile, 4-fluoro-3-[(2-methoxyethoxy)methyl]-

Iupac Name：tert-butyl 4-oxopiperidine-1-carboxylate

CAS No.：79099-07-3

Molecular Weight：199.24688

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1. Names and Identifiers

1.1 Name: Benzonitrile, 4-fluoro-3-[(2-methoxyethoxy)methyl]-

2. Properties

3.1 Density: 1.23±0.1 g/cm3(Predicted)

3.1 Melting point: 73-77℃

3.1 Boiling point: 685.1±65.0 °C(Predicted)

3.1 Refractive index: 1.481

3.1 Precise Quality: 199.12100

3.1 PSA: 46.61000

3.1 logP: 1.52430

3. Safety and Handling

4.1 Risk Statements: R22;R36/38

4.1 Safety Statements: S26;S37/39

4.1 Hazard Class: IRRITANT

4.1 WGK Germany: 3

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)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：199.24688g/mol
Molecular Formula：C_₁₁H_₁₂N_₄
Compound Is Canonicalized：True
XLogP3-AA：0.6
Exact Mass：199.12084340
Monoisotopic Mass：199.12084340
Complexity：232
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：46.6
Heavy Atom Count：14
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

6. Question & Answer

What is N-(tert-Butoxycarbonyl)-4-piperidone? Jul 17 2020
N-(tert-Butoxycarbonyl)-4-piperidone is also known as N-boc-4-piperidone, where boc is short for t-Butyloxy carbonyl. Also, boc is often adopted as a protecting group in organic synthesis. 1 N-boc-4-piperidone is the derivative of 4-piperidone and is an important pharmaceutical intermediate. N-boc-...

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