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13764-18-6 molecular structure
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1,4,6,7-tetramethylnaphthalene

ChemBase ID: 295689
Molecular Formular: C14H16
Molecular Mass: 184.27684
Monoisotopic Mass: 184.12520051
SMILES and InChIs

SMILES:
Cc1ccc(c2c1cc(c(c2)C)C)C
Canonical SMILES:
Cc1cc2c(C)ccc(c2cc1C)C
InChI:
InChI=1S/C14H16/c1-9-5-6-10(2)14-8-12(4)11(3)7-13(9)14/h5-8H,1-4H3
InChIKey:
VPSPONOBLZCLIU-UHFFFAOYSA-N

Cite this record

CBID:295689 http://www.chembase.cn/molecule-295689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,4,6,7-tetramethylnaphthalene
IUPAC Traditional name
1,4,6,7-tetramethylnaphthalene
Synonyms
1,4,6,7-Tetramethylnaphthalene
1,4,6,7-四甲基萘
CAS Number
13764-18-6
MDL Number
MFCD00049173
PubChem SID
180681220
PubChem CID
3014782

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 3014782 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.016408  LogD (pH = 7.4) 5.016408 
Log P 5.016408  Molar Refractivity 62.673 cm3
Polarizability 25.092003 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
63-64°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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