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205440-82-0 molecular structure
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(2H12)pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

ChemBase ID: 139722
Molecular Formular: C20H12
Molecular Mass: 252.30928
Monoisotopic Mass: 252.09390038
SMILES and InChIs

SMILES:
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
Canonical SMILES:
c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3
InChI:
InChI=1S/C20H12/c1-2-8-16-15(7-1)17-9-3-5-13-11-12-14-6-4-10-18(16)20(14)19(13)17/h1-12H
InChIKey:
TXVHTIQJNYSSKO-UHFFFAOYSA-N

Cite this record

CBID:139722 http://www.chembase.cn/molecule-139722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2H12)pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
IUPAC Traditional name
(2H12)pentacyclo[10.6.2.02,7.08,20.015,19]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
Synonyms
4,5-Benzopyrene-d12
Benzo[e]pyrene-d12
4,5-苯并芘-d12
苯并[e]芘-d12
CAS Number
205440-82-0
MDL Number
MFCD00143670
PubChem SID
24874819
162233970
PubChem CID
16213879

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
616664 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213879 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.273404  LogD (pH = 7.4) 5.273404 
Log P 5.273404  Molar Refractivity 83.1728 cm3
Polarizability 37.798737 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
177-180 °C(lit.) expand Show data source
Mass Shift
M+12 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
45-50/53 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H350-H410 expand Show data source
GHS Precautionary statements
P201-P273-P308 + P313-P501 expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
98% (CP) expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 264.15 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C20D12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 616664 external link
Packaging
10 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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