Benzyl 4-oxo-1-azepanecarboxylate

Basic Information

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CAS Number

83621-33-4

Molecular Formula

C14H17NO3

Molecular Weight

247.29 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

Basic Chemical Raw Materials Organic Chemicals Ketones

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Fine Chemicals Dyes and Pigments Organic Dyes

Fine Chemicals Surfactants Anionic Surfactants

Basic Physical Properties

Physical State

Pale-yellow to Yellow-brown Liquid

Boiling Point

398.18°C at 760 mmHg

Density

1.177

Flash Point

194.612°C

Refractive Index

1.549

SMILES

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C1CC(=O)CCN(C1)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H17NO3/c16-13-7-4-9-15(10-8-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2

InChIKey

ORJQXZSDLARZBC-UHFFFAOYSA-N

LogP

2.3782000000000005

Topological Polar Surface Area

46.61 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

297

Safety Information

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GHS Hazard Pictograms

H412

Hazard Statement

H412 Harmful to aquatic life with long lasting effects
Hazardous to the aquatic environment, long-term hazard

Synonyms & References

English

83621-33-4
SCHEMBL467515
ORJQXZSDLARZBC-UHFFFAOYSA-N
N-CBZ-4-OXOAZEPANE
CS-W006808
J-519813
FS-3087
DTXSID60363769
MFCD03788442
Benzyl 4-oxoazepane-1-carboxylate
AM20050592
4-OXO-AZEPANE-1-CARBOXYLIC ACID BENZYL ESTER
Azepan-4-one, N-CBZ protected
FT-0685716
BENZYL 4-OXO-1-AZEPANECARBOXYLATE
N-Cbz-hexahydro-1H-azepin-4-one
N-Cbz-azepan-4-one
SC1561
SY034526
EN300-102741
Benzyl 4-oxoazepane-1-carboxylate;N-CBZ-4-OXOAZEPANE
AC-26469
Benzyl 4-oxoazepane-1-carboxylate, AldrichCPR
N-CBZ-PERHYDROAZEPIN-4-ONE
AKOS015855350
PB26079
4-Oxo-azepane-1-carboxylic acid benzyl ester
AZEPAN-4-ONE, N-CBZ PROTECTED
N-Cbz-Perhydroazepin-4-One
OR4404
WT1138

MDL Number

MFCD03788442

Customs Code

2933990090

FAQ

What are the physical and chemical properties of Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4)?

Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4) is a white crystalline solid with a high molecular weight and good solubility in organic solvents. It is moderately reactive and stable under normal conditions. It has a melting point of around 135-138°C and a molecular weight of approximately 263.3 g/mol. Its solubility is 500 mg/L in water and 10 g/L in acetone.

How is Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4) typically synthesized?

Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4) can be synthesized via a multi-step reaction involving the formation of a cyclic amide from benzyl alcohol and an azepane derivative, followed by the introduction of a carboxylic acid group. Common catalysts include strong acids like sulfuric acid, and the reaction typically yields up to 80% purity under controlled conditions.

What industries use Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4)?

Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4) is primarily used in the pharmaceutical and polymer industries. It serves as a precursor for the synthesis of various drugs and is also utilized in the formulation of advanced polymers due to its unique chemical properties, such as its ability to form stable complexes and improve material characteristics.

What precautions should be taken when handling Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4)?

When handling Benzyl 4-oxo-1-azepanecarboxylate (CAS: 83621-33-4), it is crucial to wear appropriate personal protective equipment (PPE) including gloves, safety goggles, and a lab coat. This compound should be stored in a cool, dry place away from direct sunlight. It is non-toxic but can irritate the skin. In case of a spill, it should be cleaned up using absorbent materials. Always refer to the Material Safety Data Sheet (MSDS) for detailed safety information.