1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane

Basic Information

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CAS Number

59767-13-4

Molecular Formula

C22H28ClNO

Molecular Weight

357.93 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Boiling Point

447.2°C at 760 mmHg

Density

1.088

Flash Point

224.2°C

Refractive Index

1.551

SMILES

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CC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCN3CCCCCC3.Cl

InChI

InChI=1S/C22H28ClNO/c1-22(19-9-5-4-6-10-19,20-11-13-21(23)14-12-20)25-18-17-24-15-7-2-3-8-16-24/h4-6,9-14H,2-3,7-8,15-18H2,1H3

InChIKey

VBSPHZOBAOWFCL-UHFFFAOYSA-N

LogP

5.4961000000000055

Topological Polar Surface Area

12.47 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

368

Safety Information

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Hazard Statement

H302 Harmful if swallowed
Acute toxicity, oral

H315 Causes skin irritation
Skin corrosion/irritation

H319 Causes serious eye irritation
Serious eye damage/eye irritation

H335 May cause respiratory irritation
Specific target organ toxicity, single exposure; Respiratory tract irritation

Synonyms & References

English

1-(2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)ETHYL)AZEPANE HCL
Setastine hydrochloride
Setastina
1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)azepane hydrochloride
Setastine HCl
T2MB6P84ON
SETASTINE HYDROCHLORIDE [WHO-DD]
DTXSID90975177
1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]azepane;hydrochloride
DS-5048
1H-Azepine, 1-[2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl]hexahydro-,hydrochloride
1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane--hydrogen chloride (1/1)
N-(2-(alpha-p-Chlorophenyl-alpha-methylbenzyloxy)ethyl)hexamethyleneimine hydrochloride
SETASTINE HYDROCHLORIDE [MI]
1-(2-(1-(4-Chlorophenyl)-1-phenylethoxy)ethyl)hexahydro-1H-azepine hydrochloride
Setastine Hydrlchlorude
1H-Azepine, hexahydro-1-(2-((p-chloro-alpha-methyl-alpha-phenylbenzyl)oxy)ethyl)-, hydrochloride
Setastina [Spanish]
UNII-T2MB6P84ON
Setastine (hydrochloride)
CS-0085686
1H-AZEPINE, 1-(2-(1-(4-CHLOROPHENYL)-1-PHENYLETHOXY)ETHYL)HEXAHYDRO-, HYDROCHLORIDE (1:1)
SCHEMBL901778
Q27289584
59767-13-4
EGYT-2062
A869123
Setastine hydrochloride; EGYT-2062; EGYT 2062; EGYT2062
C75791
Loderix
BCP27942

MDL Number

MFCD01665131

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4)?

1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4) is a white crystalline solid with a molecular weight of approximately 456.32 g/mol. It has a low solubility in water but is more soluble in organic solvents such as dichloromethane and ethanol. The compound is relatively stable under normal conditions but can react with strong bases to form salts. It is insoluble in acids and is not highly reactive under standard laboratory conditions.

How is 1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4) typically synthesized?

1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4) is synthesized using a multi-step process involving the formation of a chlorophenyl-substituted ethyl ether, followed by its reaction with azepane. The synthesis typically requires the use of a catalyst, such as a strong base like sodium hydride, and the process yields the desired compound with good selectivity and moderate to high yield, depending on the conditions.

What industries use 1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4)?

1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4) is primarily used in the pharmaceutical industry as a precursor for the synthesis of complex organic compounds. It also finds applications in the development of new materials, such as polymers and sensors, due to its unique chemical structure and functional groups.

What precautions should be taken when handling 1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4)?

When handling 1-{2-[1-(4-Chlorophenyl)-1-phenylethoxy]ethyl}azepane (CAS: 59767-13-4), it is important to wear appropriate personal protective equipment (PPE), including gloves, goggles, and a lab coat. Work should be conducted in a well-ventilated fume hood to minimize exposure to the compound. Spills should be cleaned up using absorbent materials and disposed of according to local regulations. A safety data sheet (SDS) should be consulted for detailed safety information and emergency procedures.