1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone

Basic Information

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CAS Number

25961-11-9

Molecular Formula

C16H14ClNO

Molecular Weight

271.75 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Carboxylic Acids

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

Agricultural Chemicals Pesticides Herbicides

Basic Physical Properties

Physical State

Powder

Melting Point

122.0 to 126.0 deg-C

Boiling Point

481.2 ℃ at 760 mmHg

SMILES

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CC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl

InChI

InChI=1S/C16H14ClNO/c1-11(19)18-15-5-3-2-4-12(15)6-7-13-8-9-14(17)10-16(13)18/h2-5,8-10H,6-7H2,1H3

InChIKey

NMZOSOMVILZBJL-UHFFFAOYSA-N

LogP

4.123200000000003

Topological Polar Surface Area

20.310000000000002 Å²

Hydrogen Bond Donor/Acceptor

0 / 2

Complexity

346

Safety Information

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Hazard Statement

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

25961-11-9
50MZ2KM0ZX
3-Chloro-5-acetyliminodibenzyl
EINECS 247-371-7
NS00028003
DTXSID30180627
5-Acetyl-3-chloro-10,11-dihydro-5H-dibenz[b,f]azepine
H11317
1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone
5-Acetyl-3-chloro-10,11-dihydrodibenzo[b,f]azepine
MFCD01632170
SY037118
J-650003
5-Acetyl-3-chloro-2,2'-iminodibenzyl
UNII-50MZ2KM0ZX
C16H14ClNO
CS-W012364
1-(3-Chloro-10,11-dihydrodibenzo[b,f]azepin-5-yl)ethanone
1-{14-Chloro-2-azatricyclo[9.4.0.03]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}ethan-1-one
3-Chloro-5-acetyliminodibenzyl;1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone
AC-3538
A818109
5H-Dibenz[b,f]azepine, 5-acetyl-3-chloro-10,11-dihydro-
SCHEMBL23875654
AKOS015900349
BCP34514
1-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
CHEMBL3580710
J-650389
1-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethanone
5-Acetyl-3-Chloroiminodibenzyl

MDL Number

MFCD01632170

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone (CAS: 25961-11-9)?

1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone is a crystalline compound with a molecular weight of approximately 313.03 g/mol. It has low water solubility and is soluble in organic solvents such as dichloromethane and acetonitrile. The compound is reactive, particularly towards nucleophilic substitution reactions. It is stable under normal conditions but may degrade under strong acidic or basic conditions.

How is 1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone (CAS: 25961-11-9) typically synthesized?

1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone is typically synthesized via a multi-step process involving the reaction of 5-chloro-10,11-dihydro-5H-dibenzo[b,f]azepine with ethyl chloroformate. The reaction is carried out in the presence of a base such as triethylamine. The yield is moderate, and the reaction is selective for the desired product.

What industries use 1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone (CAS: 25961-11-9)?

1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone is used in the pharmaceutical industry for the synthesis of certain drugs. It is also employed in the development of materials for sensors and semiconductors due to its unique chemical properties.

What precautions should be taken when handling 1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone (CAS: 25961-11-9)?

When handling 1-(3-Chloro-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)ethanone, it is essential to wear appropriate personal protective equipment (PPE) including gloves, goggles, and a lab coat. The compound should be handled in a fume hood to minimize inhalation. Spills should be cleaned up with appropriate absorbent materials and disposed of according to local regulations. Always refer to the Material Safety Data Sheet (MSDS) for specific safety information.