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MFCD08444338 molecular structure
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2-bromo-4-(2-hydroxyethoxy)benzaldehyde

ChemBase ID: 252468
Molecular Formular: C9H9BrO3
Molecular Mass: 245.06996
Monoisotopic Mass: 243.97350615
SMILES and InChIs

SMILES:
c1(c(ccc(c1)OCCO)C=O)Br
Canonical SMILES:
OCCOc1ccc(c(c1)Br)C=O
InChI:
InChI=1S/C9H9BrO3/c10-9-5-8(13-4-3-11)2-1-7(9)6-12/h1-2,5-6,11H,3-4H2
InChIKey:
VMZQTHBODKWHIP-UHFFFAOYSA-N

Cite this record

CBID:252468 http://www.chembase.cn/molecule-252468.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-(2-hydroxyethoxy)benzaldehyde
IUPAC Traditional name
2-bromo-4-(2-hydroxyethoxy)benzaldehyde
Synonyms
2-bromo-4-(2-hydroxyethoxy)benzaldehyde
MDL Number
MFCD08444338
PubChem SID
164308378
PubChem CID
16227234

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-25338 external link Add to cart Please log in.
Data Source Data ID
PubChem 16227234 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.102172  H Acceptors
H Donor LogD (pH = 5.5) 1.6067275 
LogD (pH = 7.4) 1.6067275  Log P 1.6067275 
Molar Refractivity 53.0203 cm3 Polarizability 20.131197 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.806 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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