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1719-03-5 molecular structure
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4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile

ChemBase ID: 126503
Molecular Formular: C15H11BrClF3N2O
Molecular Mass: 407.6128496
Monoisotopic Mass: 405.96953732
SMILES and InChIs

SMILES:
Clc1ccc(c2c(C#N)c(Br)c(n2COCC)C(F)(F)F)cc1
Canonical SMILES:
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N
InChI:
InChI=1S/C15H11BrClF3N2O/c1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h3-6H,2,8H2,1H3
InChIKey:
CWFOCCVIPCEQCK-UHFFFAOYSA-N

Cite this record

CBID:126503 http://www.chembase.cn/molecule-126503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
IUPAC Traditional name
pylon
Synonyms
4-Bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)-1H-pyrrol-3-carbonitrile
Chlorfenapyr
Chlorfenapyr
1,2-Benzophenanthrene-d12
1,2-Benzphenanthrene-d12
Benzo[a]phenanthrene-d12
NSC 6175-d12
[4]Phenacene-d12
Dodecadeuteriochrysene
Perdeuteriochrysene
Chrysene-d12
4-溴-2-(4-氯苯基)-1-(乙氧基甲基)-5-(三氟甲基)-1H-吡咯-3-腈
溴虫腈
CAS Number
1719-03-5
122453-73-0
MDL Number
MFCD01631152
Beilstein Number
6940152
PubChem SID
24863617
162220836
PubChem CID
91778
Chemspider ID
82875
KEGG ID
C18455
Unique Ingredient Identifier
NWI20P05EB
Wikipedia Title
Chlorfenapyr

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.290709  LogD (pH = 7.4) 5.290709 
Log P 5.290709  Molar Refractivity 85.3292 cm3
Polarizability 32.946922 Å3 Polar Surface Area 37.95 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
100-101 °C expand Show data source
Density
0.543 g/ml tapped bulk density expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 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
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
22-23-50/53 expand Show data source
Safety Statements
13-36/37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H331-H410 expand Show data source
GHS Precautionary statements
P261-P273-P311-P501 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H11BrClF3N2O expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 37913 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - C428002 external link
Labelled Chrysene (C428000). Chrysene occurs in coal tar. Is formed during distillation of coal, in very small amount during distillation or pyrolysis of many fats and oils. Chrysene is one of the basic polycyclic aromatic hydrocarbon (PAH) which is toxic

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Anderson, D., et al.: Mutat. Res., 307, 261 (1994)
  • • Diamond, S., et al.: Environ. Toxicol. Chem., 25, 3015 (1994)
  • • Fotakis, G., et al.: Toxicol. Lett., 160, 171 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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