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6481-37-4 molecular structure
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3-bromo-4-[(4-fluorophenyl)methoxy]benzaldehyde

ChemBase ID: 44546
Molecular Formular: C14H10BrFO2
Molecular Mass: 309.1304032
Monoisotopic Mass: 307.98481978
SMILES and InChIs

SMILES:
c1(c(OCc2ccc(F)cc2)ccc(c1)C=O)Br
Canonical SMILES:
O=Cc1ccc(c(c1)Br)OCc1ccc(cc1)F
InChI:
InChI=1S/C14H10BrFO2/c15-13-7-11(8-17)3-6-14(13)18-9-10-1-4-12(16)5-2-10/h1-8H,9H2
InChIKey:
YSVWEXDJFVACDR-UHFFFAOYSA-N

Cite this record

CBID:44546 http://www.chembase.cn/molecule-44546.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-4-[(4-fluorophenyl)methoxy]benzaldehyde
IUPAC Traditional name
3-bromo-4-[(4-fluorophenyl)methoxy]benzaldehyde
Synonyms
3-Bromo-4-[(4-fluorobenzyl)oxy]benzenecarbaldehyde
CAS Number
6481-37-4
MDL Number
MFCD02605292
PubChem SID
162049309
PubChem CID
883162

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 883162 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.164005  LogD (pH = 7.4) 4.164005 
Log P 4.164005  Molar Refractivity 71.557 cm3
Polarizability 26.84074 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
139 - 141 °C expand Show data source
139-141°C 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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