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66374-23-0 molecular structure
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3-[(4-methoxyphenyl)methyl]-1,3-dihydro-2-benzofuran-1-one

ChemBase ID: 172907
Molecular Formular: C16H14O3
Molecular Mass: 254.28056
Monoisotopic Mass: 254.09429431
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)OC2Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CC1OC(=O)c2c1cccc2
InChI:
InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)10-15-13-4-2-3-5-14(13)16(17)19-15/h2-9,15H,10H2,1H3
InChIKey:
OSLPIRVMPPCRGR-UHFFFAOYSA-N

Cite this record

CBID:172907 http://www.chembase.cn/molecule-172907.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(4-methoxyphenyl)methyl]-1,3-dihydro-2-benzofuran-1-one
IUPAC Traditional name
3-[(4-methoxyphenyl)methyl]-3H-2-benzofuran-1-one
Synonyms
3-[(4-Methoxyphenyl)methyl]-1(3H)-isobenzofuranone
3-(p-Methoxybenzyl)phthalide
3-(4-Methoxybenzyl)phthalide
CAS Number
66374-23-0
PubChem SID
164228817
PubChem CID
12779675

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M261245 external link Add to cart
PubChem 12779675 external link
Data Source Data ID Price
TRC
M261245 external link Add to cart Please log in.
Data Source Data ID
PubChem 12779675 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.585911  H Acceptors
H Donor LogD (pH = 5.5) 3.4431803 
LogD (pH = 7.4) 3.4431803  Log P 3.4431803 
Molar Refractivity 72.1389 cm3 Polarizability 27.962431 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
Chloroform expand Show data source
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M261245 external link
Reagent used in the preparation of drugs for treating Alzheimer’s and other neurotic diseases.

REFERENCES

REFERENCES

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  • • Yamato, M., et al.: Chem. Pharm. Bull., 26, 1990 (1978)
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PATENTS

PATENTS

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INTERNET

INTERNET

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