(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid

Basic Information

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CAS Number

55453-87-7

Molecular Formula

C16H12O4

Molecular Weight

268.27 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

Solid

Melting Point

140.0 to 142.0 deg-C

Boiling Point

528.2°C at 760 mmHg

Density

1.349

Flash Point

203.8 °C

Refractive Index

1.635

SMILES

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C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O

InChI

InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)

InChIKey

QFGMXJOBTNZHEL-UHFFFAOYSA-N

LogP

2.437100000000001

Topological Polar Surface Area

63.6 Å²

Hydrogen Bond Donor/Acceptor

1 / 4

Complexity

392

Safety Information

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GHS Hazard Pictograms

H301

Hazard Statement

H301 Toxic if swallowed
Acute toxicity, oral

Hazard Class

Class 6.1 Class 6.1

Toxicity

LD50 orally in rats: 199 mg/kg (Ueno)

Synonyms & References

English

Isoxepacum [INN-Latin]
AB05479
BCP12544
P 720549
2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
NS00033320
6,e]oxepin-2-acetic acid
CAS-55453-87-7
D04638
FT-0630680
Isoxepac
NSC300907
s5044
P-720549
Artil (TN)
Isoxepac [USAN:INN:BAN]
QFGMXJOBTNZHEL-UHFFFAOYSA-N
HY-W050088
D4242
Q27254870
DTXCID9031561
2-(11-Oxo-6,11-dihydrodibenzo-[b,e]oxepin-2-yl)acetic acid
SCHEMBL24970
UNII-2KH283Q0Z5
CHEBI:135102
DTXSID8057772
ISOXEPAC [MI]
6H-11-OXODIBENZO[B,E]OXEPIN-2-ACETIC ACID
Z2681893145
6,11-Dihydro-11-oxodibenz[b,e]oxepin-2-acetic acid
2-(11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)aceticacid

MDL Number

MFCD00242952

Customs Code

2942000000

FAQ

What is (11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid (CAS: 55453-87-7)?

This compound, with the CAS number 55453-87-7, is a complex organic molecule featuring a dibenzo[b,e]oxepin core with an acetic acid group attached at the 2-yl position. Its chemical formula is C16H12O3, and it is typically a yellow solid with low solubility in water but moderate solubility in organic solvents. The compound exhibits stability under standard conditions but requires careful handling due to its potential reactivity.

What are the main uses of (11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid (CAS: 55453-87-7)?

This compound is primarily used in pharmaceutical research as a potential lead molecule for drug development, particularly in the synthesis of antidepressants and antipsychotic agents. It also serves as an intermediate in organic chemistry for creating complex structures. Additionally, it may find applications in material science and as a research tool for studying molecular interactions and biological activity.

Is (11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid (CAS: 55453-87-7) safe?

Safety data for this compound is limited, but general precautions apply. It should be handled with care, wearing appropriate personal protective equipment (PPE) such as gloves and goggles. Avoid inhalation and skin contact, and ensure proper ventilation. While no specific toxicity is reported, adherence to OSHA and EPA guidelines is recommended to minimize exposure risks during handling or disposal.

How should (11-Oxo-6,11-dihydrodibenzo[b,e]oxepin-2-yl)acetic acid (CAS: 55453-87-7) be stored?

This compound should be stored in a sealed, light-resistant container in a cool, dry place at temperatures below 25°C. Keep it away from moisture and heat to maintain stability. Avoid exposure to air and light to prevent degradation. Proper storage conditions are essential to ensure its chemical integrity and safety for future use.