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24131-31-5 molecular structure
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[3,5-bis(benzyloxy)phenyl]methanol

ChemBase ID: 75379
Molecular Formular: C21H20O3
Molecular Mass: 320.3817
Monoisotopic Mass: 320.1412445
SMILES and InChIs

SMILES:
OCc1cc(cc(c1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
OCc1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
InChI:
InChI=1S/C21H20O3/c22-14-19-11-20(23-15-17-7-3-1-4-8-17)13-21(12-19)24-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2
InChIKey:
MHHXKZKHZMSINU-UHFFFAOYSA-N

Cite this record

CBID:75379 http://www.chembase.cn/molecule-75379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3,5-bis(benzyloxy)phenyl]methanol
IUPAC Traditional name
[3,5-bis(benzyloxy)phenyl]methanol
Synonyms
3,5-Dibenzyloxybenzyl alcohol
3,5-Dibenzyloxybenzyl alcohol
3,5-二苄氧基苯甲醇
CAS Number
24131-31-5
MDL Number
MFCD01863236
PubChem SID
24874068
162040297
PubChem CID
561476

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 561476 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.8575  H Acceptors
H Donor LogD (pH = 5.5) 4.3395 
LogD (pH = 7.4) 4.3395  Log P 4.3395 
Molar Refractivity 95.0255 cm3 Polarizability 37.020924 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-81 °C(lit.) expand Show data source
78-82°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(C6H5CH2O)2C6H3CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 519200 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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