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55720-40-6 molecular structure
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2,3,6-trichloronaphthalene

ChemBase ID: 178941
Molecular Formular: C10H5Cl3
Molecular Mass: 231.5057
Monoisotopic Mass: 229.9456832
SMILES and InChIs

SMILES:
c1(ccc2c(c1)cc(c(c2)Cl)Cl)Cl
Canonical SMILES:
Clc1ccc2c(c1)cc(c(c2)Cl)Cl
InChI:
InChI=1S/C10H5Cl3/c11-8-2-1-6-4-9(12)10(13)5-7(6)3-8/h1-5H
InChIKey:
ZYTLBFKRYKUCMJ-UHFFFAOYSA-N

Cite this record

CBID:178941 http://www.chembase.cn/molecule-178941.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,6-trichloronaphthalene
IUPAC Traditional name
2,3,6-trichloronaphthalene
Synonyms
2,3,7-Trichloronaphthalene
PCN 26
2,3,6-Trichloronaphthalene
CAS Number
55720-40-6
PubChem SID
164234851
PubChem CID
93305

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC T774070 external link Add to cart
PubChem 93305 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 93305 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7748566  LogD (pH = 7.4) 4.7748566 
Log P 4.7748566  Molar Refractivity 56.9226 cm3
Polarizability 23.451408 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T774070 external link
Chloronaphthalenes (CNs) can bind to the aryl hydrocarbon receptor (AhR) and induce a wide range of pleotrophic effects.

REFERENCES

REFERENCES

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  • • Petrulis, J., et al.: Toxicol. Lett., 105, 251 (1999)
  • • Hilscherova, K., et al.: Environ. Sci. Pollut. Res., 7, 159 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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