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33948-22-0 molecular structure
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2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyl chloride

ChemBase ID: 151048
Molecular Formular: C15H10ClNO
Molecular Mass: 255.699
Monoisotopic Mass: 255.04509163
SMILES and InChIs

SMILES:
c1ccc2c(c1)C=Cc1ccccc1N2C(=O)Cl
Canonical SMILES:
ClC(=O)N1c2ccccc2C=Cc2c1cccc2
InChI:
InChI=1S/C15H10ClNO/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H
InChIKey:
APJYHXJGXDPGBA-UHFFFAOYSA-N

Cite this record

CBID:151048 http://www.chembase.cn/molecule-151048.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyl chloride
2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride
IUPAC Traditional name
2-azatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene-2-carbonyl chloride
2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene-2-carbonyl chloride
Synonyms
Dibenz [b,f]azepine-5-carbonyl chloride
5H-Dibenz[b,f]azepine-5-carbonyl Chloride
5-(Chlorocarbonyl)-5H-dibenz[b,f]azepine
N-(Chlorocarbonyl)-5H-dibenz[b,f]azepine
Iminostilbene N-Carbonyl Chloride
亚氨基芪甲酰氯
CAS Number
33948-22-0
MDL Number
MFCD00792462
PubChem SID
162245207
24879048
PubChem CID
182151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 182151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1063027  LogD (pH = 7.4) 4.1063027 
Log P 4.1063027  Molar Refractivity 73.9243 cm3
Polarizability 27.658745 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)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Pink Solid expand Show data source
Melting Point
149-153 °C(lit.) expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H10ClNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 548644 external link
Packaging
5 g in glass bottle
Toronto Research Chemicals - I445010 external link
An intermediate in the preparation of Carbamazepine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bellucci, G., et al.: J. Med. Chem., 30, 768 (1987)
  • • Takayama, H., et al.: Bioorg. Med. Chem. Lett., 17, 4729 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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