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6111-78-0 molecular structure
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11-methyltetraphene

ChemBase ID: 173351
Molecular Formular: C19H14
Molecular Mass: 242.31446
Monoisotopic Mass: 242.10955045
SMILES and InChIs

SMILES:
c12c(ccc3c1cccc3)cc1c(c2)c(ccc1)C
Canonical SMILES:
Cc1cccc2c1cc1c(c2)ccc2c1cccc2
InChI:
InChI=1S/C19H14/c1-13-5-4-7-15-11-16-10-9-14-6-2-3-8-17(14)19(16)12-18(13)15/h2-12H,1H3
InChIKey:
ARHCZXQENFEAFA-UHFFFAOYSA-N

Cite this record

CBID:173351 http://www.chembase.cn/molecule-173351.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
11-methyltetraphene
IUPAC Traditional name
11-methylbenz(a)anthracene
Synonyms
12-Monomethylbenz[a]anthracene
8-Methyl-1,2-benzanthracene
NSC 409455
12-Methylbenz[a]anthracene
CAS Number
6111-78-0
PubChem SID
164229261
PubChem CID
22488

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M288835 external link Add to cart
PubChem 22488 external link
Data Source Data ID Price
TRC
M288835 external link Add to cart Please log in.
Data Source Data ID
PubChem 22488 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 35.216152 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 - M288835 external link
12-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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