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2498-75-1 molecular structure
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3-methyltetraphene

ChemBase ID: 173330
Molecular Formular: C19H14
Molecular Mass: 242.31446
Monoisotopic Mass: 242.10955045
SMILES and InChIs

SMILES:
c12c(ccc3c1ccc(c3)C)cc1c(c2)cccc1
Canonical SMILES:
Cc1ccc2c(c1)ccc1c2cc2ccccc2c1
InChI:
InChI=1S/C19H14/c1-13-6-9-18-16(10-13)7-8-17-11-14-4-2-3-5-15(14)12-19(17)18/h2-12H,1H3
InChIKey:
VYZKVUIQCRWXJH-UHFFFAOYSA-N

Cite this record

CBID:173330 http://www.chembase.cn/molecule-173330.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyltetraphene
IUPAC Traditional name
3-methylbenz(a)anthracene
Synonyms
3-Monomethylbenz[a]anthracene
NSC 409462
3-Methylbenz[a]anthracene
CAS Number
2498-75-1
PubChem SID
164229240
PubChem CID
17254

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M288760 external link Add to cart
PubChem 17254 external link
Data Source Data ID Price
TRC
M288760 external link Add to cart Please log in.
Data Source Data ID
PubChem 17254 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 35.215252 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 - M288760 external link
3-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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