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38072-94-5 molecular structure
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1-(2H3)methyl(2H7)naphthalene

ChemBase ID: 147819
Molecular Formular: C11H10
Molecular Mass: 142.1971
Monoisotopic Mass: 142.07825032
SMILES and InChIs

SMILES:
c1ccc2c(c1)cccc2C
Canonical SMILES:
Cc1cccc2c1cccc2
InChI:
InChI=1S/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3
InChIKey:
QPUYECUOLPXSFR-UHFFFAOYSA-N

Cite this record

CBID:147819 http://www.chembase.cn/molecule-147819.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H3)methyl(2H7)naphthalene
IUPAC Traditional name
1-(2H3)methyl(2H7)naphthalene
Synonyms
1-Methylnaphthalene-d10
1-甲基萘-d10
CAS Number
38072-94-5
MDL Number
MFCD00134450
PubChem SID
162242002
24863219
PubChem CID
12209342

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
377317 external link Add to cart Please log in.
Data Source Data ID
PubChem 12209342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.476144  LogD (pH = 7.4) 3.476144 
Log P 3.476144  Molar Refractivity 47.5494 cm3
Polarizability 19.949678 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
240-243 °C(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
1.070 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.614(lit.) expand Show data source
Mass Shift
M+10 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38-42/43-51/53 expand Show data source
Safety Statements
23-26-36/37-45-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H319-H334-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 152.06 by atom % calculation expand Show data source
Linear Formula
C10D7CD3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 377317 external link
Packaging
1, 5 g in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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