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1291487-26-7 molecular structure
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5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde

ChemBase ID: 290139
Molecular Formular: C8H3BrF4O
Molecular Mass: 271.0064328
Monoisotopic Mass: 269.9303396
SMILES and InChIs

SMILES:
O=Cc1cc(Br)cc(C(F)(F)F)c1F
Canonical SMILES:
O=Cc1cc(Br)cc(c1F)C(F)(F)F
InChI:
InChI=1S/C8H3BrF4O/c9-5-1-4(3-14)7(10)6(2-5)8(11,12)13/h1-3H
InChIKey:
NYEXEDWUBIBSMY-UHFFFAOYSA-N

Cite this record

CBID:290139 http://www.chembase.cn/molecule-290139.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
IUPAC Traditional name
5-bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
Synonyms
5-Bromo-2-fluoro-3-(trifluoromethyl)benzaldehyde
CAS Number
1291487-26-7
MDL Number
MFCD18837610
PubChem SID
180675670
PubChem CID
54758728

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD228340 Please log in.
Data Source Data ID
PubChem 54758728 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4750512  LogD (pH = 7.4) 3.4750512 
Log P 3.4750512  Molar Refractivity 46.4549 cm3
Polarizability 16.620792 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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