3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one

Basic Information

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CAS Number

4504-94-3

Molecular Formula

C15H9F3O2

Molecular Weight

278.23 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

Fine Chemicals Specialty Chemicals UV Stabilizers

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

394.2±42.0℃ at 760 mmHg

SMILES

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O=C1c2ccc(cc2OCc2c1cccc2)C(F)(F)F

InChI

InChI=1S/C15H9F3O2/c16-15(17,18)10-5-6-12-13(7-10)20-8-9-3-1-2-4-11(9)14(12)19/h1-7H,8H2

InChIKey

LJXVSEITOIGFPP-UHFFFAOYSA-N

LogP

3.828800000000001

Topological Polar Surface Area

26.3 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

380

Synonyms & References

English

3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one
3-(trifluoromethyl)-6H-benzo[c][1]benzoxepin-11-one
3-(trifluoromethyl)-Dibenz[b,e]oxepin-11(6H)-one
DIBENZ[B,E]OXEPIN-11(6H)-ONE,3-(TRIFLUOROMETHYL)-
DIBENZ[B,E]OXEPIN-11(6H)-ONE, 3-(TRIFLUOROMETHYL)-
SY034402
AX8215987
ST24022640
AM20040501

MDL Number

MFCD10565665

FAQ

What are the physical and chemical properties of 3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one (CAS: 4504-94-3)?

3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one is a white crystalline solid with a molecular weight of approximately 341.15 g/mol. It has limited water solubility but is more soluble in organic solvents like DMSO and DMF. The compound is known for its stability under normal conditions but requires careful handling due to its reactivity with certain reagents.

How is 3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one (CAS: 4504-94-3) typically synthesized?

3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one can be synthesized via a multistep reaction involving the condensation of 3-(trifluoromethyl)acrylic acid and vicinal ketals, followed by ring closure and subsequent dehydration. This process often requires the use of Lewis acids as catalysts and typically yields up to 80% purity.

What industries use 3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one (CAS: 4504-94-3)?

3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one finds applications in the pharmaceutical industry for its potential as a precursor in the synthesis of bioactive compounds. It is also utilized in the polymer industry for its unique chemical properties and in the sensor industry for its reactivity with certain analytes.

What precautions should be taken when handling 3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one (CAS: 4504-94-3)?

When handling 3-(Trifluoromethyl)dibenzo[b,e]oxepin-11(6H)-one, it is essential to wear appropriate personal protective equipment (PPE) including gloves, safety glasses, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood. Spills should be cleaned up immediately using appropriate absorbents, and the area should be thoroughly washed down. Always consult the Safety Data Sheet (SDS) for detailed safety guidelines.