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93951-97-4 molecular structure
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(2H8)acenaphthylene

ChemBase ID: 149537
Molecular Formular: C12H8
Molecular Mass: 152.19192
Monoisotopic Mass: 152.06260026
SMILES and InChIs

SMILES:
c1cc2cccc3c2c(c1)C=C3
Canonical SMILES:
c1cc2cccc3c2c(c1)C=C3
InChI:
InChI=1S/C12H8/c1-3-9-4-2-6-11-8-7-10(5-1)12(9)11/h1-8H
InChIKey:
HXGDTGSAIMULJN-UHFFFAOYSA-N

Cite this record

CBID:149537 http://www.chembase.cn/molecule-149537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H8)acenaphthylene
IUPAC Traditional name
(2H8)acenaphthylene
Synonyms
Acenaphthylene-d8
苊-d8
CAS Number
93951-97-4
MDL Number
MFCD00143527
PubChem SID
24868703
162243702
PubChem CID
12214913

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
452459 external link Add to cart Please log in.
Data Source Data ID
PubChem 12214913 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3293178  LogD (pH = 7.4) 3.3293178 
Log P 3.3293178  Molar Refractivity 51.905 cm3
Polarizability 20.97735 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)
Melting Point
78-82 °C(lit.) expand Show data source
Boiling Point
280 °C(lit.) expand Show data source
Flash Point
122 °C expand Show data source
251.6 °F expand Show data source
Mass Shift
M+8 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
99 atom % D expand Show data source
Mol. Weight
mol wt 160.17 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C12D8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 452459 external link
Packaging
100, 500 mg in glass bottle
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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