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206752-39-8 molecular structure
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(5-2H)pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene

ChemBase ID: 137593
Molecular Formular: C20H12
Molecular Mass: 252.30928
Monoisotopic Mass: 252.09390038
SMILES and InChIs

SMILES:
c1ccc2c3ccc4cccc5c4c3c(cc5)cc2c1
Canonical SMILES:
c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3
InChI:
InChI=1S/C20H12/c1-2-7-17-15(4-1)12-16-9-8-13-5-3-6-14-10-11-18(17)20(16)19(13)14/h1-12H
InChIKey:
FMMWHPNWAFZXNH-UHFFFAOYSA-N

Cite this record

CBID:137593 http://www.chembase.cn/molecule-137593.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5-2H)pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
IUPAC Traditional name
(5-2H)pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,8,10,12,14,16,19-decaene
Synonyms
3,4-Benzopyrene-8-d
Benzo[a]pyrene-8-d
3,4-苯并芘-8-d
苯并[a]芘-8-d
CAS Number
206752-39-8
MDL Number
MFCD00216564
PubChem SID
24865540
162231855
PubChem CID
6911867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
410624 external link Add to cart Please log in.
Data Source Data ID
PubChem 6911867 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 37.743397 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+1 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
45-46-60-61-43-50/53 expand Show data source
Safety Statements
53-45-60-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H317-H340-H350-H360FD-H410 expand Show data source
GHS Precautionary statements
P201-P273-P280-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 253.30 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
C20DH11 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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