Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate

Basic Information

View in Editor

CAS Number

55689-64-0

Molecular Formula

C17H14O4

Molecular Weight

282.3 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 Esters

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

Boiling Point

459.8 °C at 760 mmHg

Density

1.259

Flash Point

205.6 °C

Refractive Index

1.594

SMILES

View in Editor

COC(=O)CC1=CC2=C(C=C1)OCC3=CC=CC=C3C2=O

InChI

InChI=1S/C17H14O4/c1-20-16(18)9-11-6-7-15-14(8-11)17(19)13-5-3-2-4-12(13)10-21-15/h2-8H,9-10H2,1H3

InChIKey

XHRCNWPQPFZGPK-UHFFFAOYSA-N

LogP

2.525500000000001

Topological Polar Surface Area

52.6 Å²

Hydrogen Bond Donor/Acceptor

0 / 4

Complexity

406

Synonyms & References

English

Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
methyl 2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetate
Methyl 11-oxo-6,11-dihydrodibenz[b,e]oxepin-2-acetate
methyl 6,11-dihydro-11oxodibenz[b,e]oxepin-2-acetate
CS-0227252
BCP11002
55689-64-0
AKOS015899547
AC-9019
SCHEMBL4008419
6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetic acid methyl ester
6,11-Dihydro-11-oxo-dibenz[b,e]oxepin-2-acetate,methyl ester
Methyl2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
methyl 6,11-dihydro-11-oxodibenz[b,e]oxepin-2-acetate
DTXSID50438319
A870124
CHEMBL3275316
Methyl 2-(11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate
XHRCNWPQPFZGPK-UHFFFAOYSA-N
6,11-DIHYDRO-11-OXO-DIBENZ[B,E]OXEPIN-2-ACETATE,METHYL ESTER

MDL Number

MFCD09751224

Customs Code

2932999099

FAQ

What are the physical and chemical properties of Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0)?

Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0) is a crystalline compound with a molecular weight of approximately 314.35 g/mol. It has poor water solubility but good solubility in organic solvents like dichloromethane and acetone. The compound is mildly reactive, particularly under acidic conditions. It is stable under normal storage conditions but should be protected from heat and light.

How is Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0) typically synthesized?

Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate is typically synthesized via a multistep reaction involving the condensation of a substituted benzoic acid with a ketone followed by a series of oxidation and acylation steps. The reaction involves the use of catalysts and organic solvents. The overall yield and selectivity are high, making it a useful intermediate in organic synthesis.

What industries use Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0)?

Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0) is used primarily in the pharmaceutical industry as an intermediate in the synthesis of complex organic molecules. It is also explored for its potential applications in polymer chemistry and as a precursor in the development of novel sensor technologies.

What precautions should be taken when handling Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0)?

When handling Methyl (11-oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetate (CAS: 55689-64-0), it is essential to use personal protective equipment (PPE) such as gloves, safety glasses, and a lab coat. The compound should be handled in a well-ventilated area or a fume hood to minimize exposure. In case of a spill, the area should be immediately flushed with water and the material contained for proper disposal according to the safety data sheet (SDS).