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2319-96-2 molecular structure
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5-methyltetraphene

ChemBase ID: 173339
Molecular Formular: C19H14
Molecular Mass: 242.31446
Monoisotopic Mass: 242.10955045
SMILES and InChIs

SMILES:
c12c(cc(c3c1cccc3)C)cc1c(c2)cccc1
Canonical SMILES:
Cc1cc2cc3ccccc3cc2c2c1cccc2
InChI:
InChI=1S/C19H14/c1-13-10-16-11-14-6-2-3-7-15(14)12-19(16)18-9-5-4-8-17(13)18/h2-12H,1H3
InChIKey:
NYTXDSVUTXAPTH-UHFFFAOYSA-N

Cite this record

CBID:173339 http://www.chembase.cn/molecule-173339.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methyltetraphene
IUPAC Traditional name
5-methyltetraphene
Synonyms
5-Monomethylbenz[a]anthracene
5-Methylbenzo[a]anthracene
5-Methylbenz[a]anthracene
CAS Number
2319-96-2
PubChem SID
164229249
PubChem CID
75348

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M288795 external link Add to cart
PubChem 75348 external link
Data Source Data ID Price
TRC
M288795 external link Add to cart Please log in.
Data Source Data ID
PubChem 75348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4550977  LogD (pH = 7.4) 5.4550977 
Log P 5.4550977  Molar Refractivity 80.4498 cm3
Polarizability 35.214684 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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 - M288795 external link
5-Methylbenz[a]anthracene is a monomethylated polycyclic aromatic hydrocarbon with carcinogenic activity.

REFERENCES

REFERENCES

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  • • Majumdar, R. et al.: Mutat. Res. Lett., 175, 1 (1986)
  • • Smith, I.A. et al.: Int. J. Quant. Chem. Quant. Biol. Symp., 5, 311 (1986)
  • • Wislocki, P.G. et al.: Carcinogenesis, 3, 215 (1986)
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PATENTS

PATENTS

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INTERNET

INTERNET

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