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4049-39-2 molecular structure
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4-(benzyloxy)-3-hydroxybenzaldehyde

ChemBase ID: 161787
Molecular Formular: C14H12O3
Molecular Mass: 228.24328
Monoisotopic Mass: 228.07864424
SMILES and InChIs

SMILES:
c1c(c(cc(c1)C=O)O)OCc1ccccc1
Canonical SMILES:
O=Cc1ccc(c(c1)O)OCc1ccccc1
InChI:
InChI=1S/C14H12O3/c15-9-12-6-7-14(13(16)8-12)17-10-11-4-2-1-3-5-11/h1-9,16H,10H2
InChIKey:
HUNGEAFDVLSPAM-UHFFFAOYSA-N

Cite this record

CBID:161787 http://www.chembase.cn/molecule-161787.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(benzyloxy)-3-hydroxybenzaldehyde
IUPAC Traditional name
4-(benzyloxy)-3-hydroxybenzaldehyde
Synonyms
3-Hydroxy-4-(phenylmethoxy)benzaldehyde
3-Hydroxy-4-benzyloxybenzaldehyde
Protocatechuic Aldehyde-4-benzyl Ether
4-Benzyloxy-3-hydroxybenzaldehyde
3-HYDROXY-4-BENZYLOXY BENZALDEHYDE
CAS Number
4049-39-2
PubChem SID
162255922
PubChem CID
561369

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 561369 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.359289  H Acceptors
H Donor LogD (pH = 5.5) 2.948925 
LogD (pH = 7.4) 2.9442754  Log P 2.9489846 
Molar Refractivity 65.6987 cm3 Polarizability 24.932386 Å3
Polar Surface Area 46.53 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
Apperance
Pale Yellow Solid expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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