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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Syntheses Material Intermediates  /  Organic Intermediates
Benzonitrile, 4-fluoro-3-[(2-methoxyethoxy)methyl]- structure
Benzonitrile, 4-fluoro-3-[(2-methoxyethoxy)methyl]- structure

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

Iupac Name:tert-butyl 4-oxopiperidine-1-carboxylate
CAS No.:79099-07-3
Molecular Weight:199.24688
1. Names and Identifiers
1.1 Name
Benzonitrile, 4-fluoro-3-[(2-methoxyethoxy)methyl]-
1.2 CAS No.
79099-07-3
1.3 CID
735900
1.4 Molecular Formula
C11H12N4 (isomer)
1.5 Inchi
InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-8(12)5-7-11/h4-7H2,1-3H3
1.6 InChkey
ROUYFJUVMYHXFJ-UHFFFAOYSA-N
1.7 Canonical Smiles
CC(C)(C)OC(=O)N1CCC(=O)CC1
1.8 Isomers Smiles
CC(C)(C)OC(=O)N1CCC(=O)CC1
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

5. Computational chemical data
  • Molecular Weight:199.24688g/mol
  • Molecular Formula:C11H12N4
  • 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
  • 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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