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22042-73-5 molecular structure
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4-(2-hydroxyethoxy)benzaldehyde

ChemBase ID: 18353
Molecular Formular: C9H10O3
Molecular Mass: 166.1739
Monoisotopic Mass: 166.06299418
SMILES and InChIs

SMILES:
O=Cc1ccc(cc1)OCCO
Canonical SMILES:
OCCOc1ccc(cc1)C=O
InChI:
InChI=1S/C9H10O3/c10-5-6-12-9-3-1-8(7-11)2-4-9/h1-4,7,10H,5-6H2
InChIKey:
VCDGTEZSUNFOKA-UHFFFAOYSA-N

Cite this record

CBID:18353 http://www.chembase.cn/molecule-18353.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2-hydroxyethoxy)benzaldehyde
IUPAC Traditional name
4-(2-hydroxyethoxy)benzaldehyde
Synonyms
4-(2-Hydroxy-ethoxy)-benzaldehyde
CAS Number
22042-73-5
MDL Number
MFCD00191450
PubChem SID
160981660
PubChem CID
89178

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
020476 external link Add to cart Please log in.
Data Source Data ID
PubChem 89178 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Log P 0.8379749  Molar Refractivity 45.3975 cm3
Polarizability 17.210524 Å3 Polar Surface Area 46.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 15.102173  H Acceptors
H Donor LogD (pH = 5.5) 0.8379749 
LogD (pH = 7.4) 0.83797485 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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