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1010-60-2 molecular structure
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2-chloro-1,4-dihydronaphthalene-1,4-dione

ChemBase ID: 164469
Molecular Formular: C10H5ClO2
Molecular Mass: 192.5985
Monoisotopic Mass: 191.99780708
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)C(=CC2=O)Cl
Canonical SMILES:
O=C1C=C(Cl)C(=O)c2c1cccc2
InChI:
InChI=1S/C10H5ClO2/c11-8-5-9(12)6-3-1-2-4-7(6)10(8)13/h1-5H
InChIKey:
CCTJHVLTAJTPBV-UHFFFAOYSA-N

Cite this record

CBID:164469 http://www.chembase.cn/molecule-164469.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-1,4-dihydronaphthalene-1,4-dione
IUPAC Traditional name
2-chloro-1,4-naphthoquinone
Synonyms
2-Chloro-1,4-naphthalenedione
2-Chloronaphthoquinone
NSC 400597
2-Chloro-1,4-naphthoquinone
2-Chloronaphthalene-1,4-dione
CAS Number
1010-60-2
PubChem SID
162258604
PubChem CID
13891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.519602  H Acceptors
H Donor LogD (pH = 5.5) 1.8832699 
LogD (pH = 7.4) 1.88324  Log P 1.8832703 
Molar Refractivity 50.9745 cm3 Polarizability 18.691008 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Yellow Solid expand Show data source
Melting Point
108-109°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C373650 external link
A substituted naphthoquinones as insecticides and acaricides.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Bhuyan, B., et al.: Cancer., Res., 37, 1057 (1977)
  • • Buffinton, G., et al.: Biochem. J., 257, 561 (1977)
  • • Hakura, A., et al.: Chem. Res. Toxicol., 7, 559 (1977)
  • • , Shimizu, N., et al.: Biol. Pharm. Bull., 20, 168 (1977)
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PATENTS

PATENTS

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INTERNET

INTERNET

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