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163164-47-4 molecular structure
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4-(2-hydroxyethyl)benzaldehyde

ChemBase ID: 170241
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCO)C=O
Canonical SMILES:
OCCc1ccc(cc1)C=O
InChI:
InChI=1S/C9H10O2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4,7,10H,5-6H2
InChIKey:
VNVVFWYCFVNBMI-UHFFFAOYSA-N

Cite this record

CBID:170241 http://www.chembase.cn/molecule-170241.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-hydroxyethyl)benzaldehyde
IUPAC Traditional name
4-(2-hydroxyethyl)benzaldehyde
Synonyms
4-(2-Hydroxyethyl)phenylcarboxaldehyde
4-(2-Hydroxyethyl)benzaldehyde
CAS Number
163164-47-4
PubChem SID
164226151
PubChem CID
18424721

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18424721 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.835689  H Acceptors
H Donor LogD (pH = 5.5) 1.2070596 
LogD (pH = 7.4) 1.2070596  Log P 1.2070596 
Molar Refractivity 44.2129 cm3 Polarizability 16.4424 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H827400 external link
4-(2-Hydroxyethyl)benzaldehyde is used in the synthesis of thromboxane receptor antagonists and -thromboxane synthase inhibitors based on a dioxane linkage.

REFERENCES

REFERENCES

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  • • Ackerley, N., et al.: J. Med. Chem., 38, 1608 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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