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121124-94-5 molecular structure
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2-(benzyloxy)-5-bromobenzaldehyde

ChemBase ID: 25974
Molecular Formular: C14H11BrO2
Molecular Mass: 291.13994
Monoisotopic Mass: 289.99424159
SMILES and InChIs

SMILES:
c1(c(OCc2ccccc2)ccc(c1)Br)C=O
Canonical SMILES:
O=Cc1cc(Br)ccc1OCc1ccccc1
InChI:
InChI=1S/C14H11BrO2/c15-13-6-7-14(12(8-13)9-16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey:
LXYOEDGDQBDZFK-UHFFFAOYSA-N

Cite this record

CBID:25974 http://www.chembase.cn/molecule-25974.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-5-bromobenzaldehyde
IUPAC Traditional name
2-(benzyloxy)-5-bromobenzaldehyde
Synonyms
2-(Benzyloxy)-5-bromobenzaldehyde
CAS Number
121124-94-5
MDL Number
MFCD00046154
PubChem SID
160989281
PubChem CID
733087

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 733087 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0213027  LogD (pH = 7.4) 4.0213027 
Log P 4.0213027  Molar Refractivity 71.3406 cm3
Polarizability 27.05898 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60 - 62°C expand Show data source
Hydrophobicity(logP)
4.447 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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