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3534-05-2 molecular structure
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1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethan-1-one

ChemBase ID: 11341
Molecular Formular: C16H14ClNO
Molecular Mass: 271.74146
Monoisotopic Mass: 271.07639175
SMILES and InChIs

SMILES:
N1(c2c(CCc3c1cccc3)cccc2)C(=O)CCl
Canonical SMILES:
ClCC(=O)N1c2ccccc2CCc2c1cccc2
InChI:
InChI=1S/C16H14ClNO/c17-11-16(19)18-14-7-3-1-5-12(14)9-10-13-6-2-4-8-15(13)18/h1-8H,9-11H2
InChIKey:
TXCPQCCKJNJBJU-UHFFFAOYSA-N

Cite this record

CBID:11341 http://www.chembase.cn/molecule-11341.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethan-1-one
1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethan-1-one
IUPAC Traditional name
1-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethanone
1-{2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-chloroethanone
Synonyms
2-Chloro-1-(10,11-dihydro-dibenzo-[b,f]azepin-5-yl)ethanone
5-(chloroacetyl)-10,11-dihydro-5H-dibenzo[b,f]azepine
CAS Number
3534-05-2
MDL Number
MFCD00250086
PubChem SID
160974648
PubChem CID
606505

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 606505 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.4790535  H Acceptors
H Donor LogD (pH = 5.5) 3.8334415 
LogD (pH = 7.4) 3.8334415  Log P 3.8334415 
Molar Refractivity 76.8479 cm3 Polarizability 29.398806 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98°C expand Show data source
Hydrophobicity(logP)
3.353 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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