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3199-70-0 molecular structure
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6-(benzyloxy)-5-methoxy-2,3-dihydro-1H-inden-1-one

ChemBase ID: 161729
Molecular Formular: C17H16O3
Molecular Mass: 268.30714
Monoisotopic Mass: 268.10994437
SMILES and InChIs

SMILES:
c1(c(cc2c(c1)C(=O)CC2)OC)OCc1ccccc1
Canonical SMILES:
COc1cc2CCC(=O)c2cc1OCc1ccccc1
InChI:
InChI=1S/C17H16O3/c1-19-16-9-13-7-8-15(18)14(13)10-17(16)20-11-12-5-3-2-4-6-12/h2-6,9-10H,7-8,11H2,1H3
InChIKey:
STFBVGZOBOAYAO-UHFFFAOYSA-N

Cite this record

CBID:161729 http://www.chembase.cn/molecule-161729.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(benzyloxy)-5-methoxy-2,3-dihydro-1H-inden-1-one
IUPAC Traditional name
6-(benzyloxy)-5-methoxy-2,3-dihydroinden-1-one
Synonyms
2,3-Dihydro-5-methoxy-6-(phenylmethoxy)-1H-inden-1-one
6-(Benzyloxy)-5-methoxyindan-1-one
NSC 80581
6-Benzyloxy-5-methoxy-1-indanone
CAS Number
3199-70-0
PubChem SID
162255864
PubChem CID
255234

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B285989 external link Add to cart
PubChem 255234 external link
Data Source Data ID Price
TRC
B285989 external link Add to cart Please log in.
Data Source Data ID
PubChem 255234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.258516  H Acceptors
H Donor LogD (pH = 5.5) 3.2456865 
LogD (pH = 7.4) 3.2456865  Log P 3.2456865 
Molar Refractivity 77.2647 cm3 Polarizability 29.7986 Å3
Polar Surface Area 35.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Tan Solid expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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