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6272-55-5 molecular structure
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pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol

ChemBase ID: 148189
Molecular Formular: C20H16O
Molecular Mass: 272.34044
Monoisotopic Mass: 272.12011513
SMILES and InChIs

SMILES:
c1cc2ccc3cc4c(c5c3c2c(c1)cc5)CCCC4O
Canonical SMILES:
OC1CCCc2c1cc1ccc3c4c1c2ccc4ccc3
InChI:
InChI=1S/C20H16O/c21-18-6-2-5-15-16-10-9-13-4-1-3-12-7-8-14(11-17(15)18)20(16)19(12)13/h1,3-4,7-11,18,21H,2,5-6H2
InChIKey:
VKUQFYXBPGXTKI-UHFFFAOYSA-N

Cite this record

CBID:148189 http://www.chembase.cn/molecule-148189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
IUPAC Traditional name
pentacyclo[10.6.2.02,7.09,19.016,20]icosa-1,7,9,11,13,15,17,19-octaen-6-ol
Synonyms
7,8,9,10-Tetrahydrobenzo[a]pyren-7-ol
7,8,9,10-四氢苯并[a]芘-7-醇
CAS Number
6272-55-5
MDL Number
MFCD00192475
PubChem SID
162242366
24864391
PubChem CID
97714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
391611 external link Add to cart Please log in.
Data Source Data ID
PubChem 97714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.412968  H Acceptors
H Donor LogD (pH = 5.5) 4.5053706 
LogD (pH = 7.4) 4.5053706  Log P 4.5053706 
Molar Refractivity 85.7203 cm3 Polarizability 36.948227 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
142-144 °C(lit.) expand Show data source
RTECS
DJ8304000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C20H16O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 391611 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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