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205-99-2 molecular structure
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pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene

ChemBase ID: 126080
Molecular Formular: C20H12
Molecular Mass: 252.30928
Monoisotopic Mass: 252.09390038
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc1c3c2cccc3c2c1cccc2
Canonical SMILES:
c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3
InChI:
InChI=1S/C20H12/c1-2-7-14-13(6-1)12-19-16-9-4-3-8-15(16)18-11-5-10-17(14)20(18)19/h1-12H
InChIKey:
FTOVXSOBNPWTSH-UHFFFAOYSA-N

Cite this record

CBID:126080 http://www.chembase.cn/molecule-126080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2,4,6,8(20),9,11,13,15,17-decaene
pentacyclo[10.7.1.02,7.08,20.013,18]icosa-1(19),2(7),3,5,8(20),9,11,13,15,17-decaene
IUPAC Traditional name
benzo(B)fluoranthene
Synonyms
NSC 89265
3,4-Benzofluoranthene
Benzo[b]fluoranthene
2,3-Benzfluoranthene
3,4-Benz[e]acephenanthrylene
3,4-Benzfluoranthene
Benz[e]acephenanthrylene
Benzo[e]fluoranthene
Benzo[b]fluoranthene solution
Benzo(b)fluoranthene
3,4-苯并荧蒽
苯并[b]荧蒽
苯并[b]荧蒽 溶液
CAS Number
205-99-2
EC Number
200-659-6
205-911-9
MDL Number
MFCD00010582
Beilstein Number
1872553
PubChem SID
24862989
24892166
24856641
24871998
24864945
24871990
162220421
PubChem CID
9153
CHEBI ID
34565
CHEMBL
1797274
Chemspider ID
8799
KEGG ID
C14320
Wikipedia Title
Benzo(b)fluoranthene

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 37.74061 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)
Apperance
off-white to tan powder expand Show data source
Melting Point
163-165 °C(lit.) expand Show data source
168 °C expand Show data source
Flash Point
0 °F expand Show data source
11 °C expand Show data source
-18 °C expand Show data source
228.6 °C expand Show data source
51.8 °F expand Show data source
Density
1.286 g/cm3 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1090 expand Show data source
1145 expand Show data source
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Hazard Class
3 expand Show data source
6.1 expand Show data source
Packing Group
2 expand Show data source
3 expand Show data source
Risk Statements
11-23/24/25-39/23/24/25 expand Show data source
11-38-50/53-65-67 expand Show data source
45-36-52/53-66-67 expand Show data source
45-50/53 expand Show data source
Safety Statements
53-26-45-61 expand Show data source
53-45-60-61 expand Show data source
60-61-62 expand Show data source
7-16-36/37-45 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
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
H225-H301-H311-H331-H370 expand Show data source
H319-H336-H350-H412 expand Show data source
H350-H410 expand Show data source
GHS Precautionary statements
P201-P261-P273-P305 + P351 + P338-P308 + P313 expand Show data source
P201-P273-P308 + P313-P501 expand Show data source
P210-P260-P280-P301 + P310-P311 expand Show data source
RID/ADR
UN 1090 3/PG 2 expand Show data source
UN 1145 3/PG 2 expand Show data source
UN 2811 6.1/PG 3 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Concentration
100 ng/μL in cyclohexane expand Show data source
1000 μg/mL in acetone expand Show data source
200 μg/mL in methanol expand Show data source
Grade
analytical standard expand Show data source
analytical standard, for environmental analysis expand Show data source
BCR® certified Reference Material expand Show data source
certified reference material expand Show data source
TraceCERT® expand Show data source
Packaging
ampule of 1 mL expand Show data source
ampule of 50 mg expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C20H12 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 275336 external link
Packaging
25, 100 mg in glass bottle
Sigma Aldrich - BCR047 external link
Legal Information
BCR is a registered trademark of European Commission
Sigma Aldrich - 30958 external link
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate. Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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