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77756-13-9 molecular structure
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2-[(3-methoxyphenyl)methyl]propane-1,3-diol

ChemBase ID: 173110
Molecular Formular: C11H16O3
Molecular Mass: 196.24294
Monoisotopic Mass: 196.10994437
SMILES and InChIs

SMILES:
c1cc(cc(c1)CC(CO)CO)OC
Canonical SMILES:
OCC(Cc1cccc(c1)OC)CO
InChI:
InChI=1S/C11H16O3/c1-14-11-4-2-3-9(6-11)5-10(7-12)8-13/h2-4,6,10,12-13H,5,7-8H2,1H3
InChIKey:
YSLVMLTVQUWEJV-UHFFFAOYSA-N

Cite this record

CBID:173110 http://www.chembase.cn/molecule-173110.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3-methoxyphenyl)methyl]propane-1,3-diol
IUPAC Traditional name
2-[(3-methoxyphenyl)methyl]propane-1,3-diol
Synonyms
2-[(3-Methoxyphenyl)methyl]-1,3-propanediol
CAS Number
77756-13-9
PubChem SID
164229020
PubChem CID
10442663

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M265940 external link Add to cart
PubChem 10442663 external link
Data Source Data ID Price
TRC
M265940 external link Add to cart Please log in.
Data Source Data ID
PubChem 10442663 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.087183  H Acceptors
H Donor LogD (pH = 5.5) 0.7513056 
LogD (pH = 7.4) 0.7513056  Log P 0.7513056 
Molar Refractivity 54.9946 cm3 Polarizability 21.373978 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
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 - M265940 external link
Intermediate in the preparation of rac Enterolactone (E558950) and estrogen analogs.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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