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210972-11-5 molecular structure
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7-benzyl-1,2,3,4-tetrahydronaphthalen-1-one

ChemBase ID: 797052
Molecular Formular: C17H16O
Molecular Mass: 236.30834
Monoisotopic Mass: 236.12011513
SMILES and InChIs

SMILES:
c1(cc2c(cc1)CCCC2=O)Cc1ccccc1
Canonical SMILES:
O=C1CCCc2c1cc(cc2)Cc1ccccc1
InChI:
InChI=1S/C17H16O/c18-17-8-4-7-15-10-9-14(12-16(15)17)11-13-5-2-1-3-6-13/h1-3,5-6,9-10,12H,4,7-8,11H2
InChIKey:
COMXDBHMROJOBV-UHFFFAOYSA-N

Cite this record

CBID:797052 http://www.chembase.cn/molecule-797052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-benzyl-1,2,3,4-tetrahydronaphthalen-1-one
IUPAC Traditional name
7-benzyl-3,4-dihydro-2H-naphthalen-1-one
Synonyms
7-Benzyl-3,4-dihydronaphthalen-1(2H)-one
CAS Number
210972-11-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5546 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5546 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.696535  H Acceptors
H Donor LogD (pH = 5.5) 4.3729186 
LogD (pH = 7.4) 4.3729186  Log P 4.3729186 
Molar Refractivity 74.0639 cm3 Polarizability 28.421581 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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