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306936-00-5 molecular structure
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5-[2-(trifluoromethoxy)phenyl]furan-2-carbaldehyde

ChemBase ID: 96532
Molecular Formular: C12H7F3O3
Molecular Mass: 256.1773896
Monoisotopic Mass: 256.03472874
SMILES and InChIs

SMILES:
o1c(ccc1C=O)c1c(cccc1)OC(F)(F)F
Canonical SMILES:
O=Cc1ccc(o1)c1ccccc1OC(F)(F)F
InChI:
InChI=1S/C12H7F3O3/c13-12(14,15)18-11-4-2-1-3-9(11)10-6-5-8(7-16)17-10/h1-7H
InChIKey:
UTGWIIGCXFJJHZ-UHFFFAOYSA-N

Cite this record

CBID:96532 http://www.chembase.cn/molecule-96532.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[2-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
IUPAC Traditional name
5-[2-(trifluoromethoxy)phenyl]furan-2-carbaldehyde
Synonyms
5-[2-(trifluoromethoxy)phenyl]-2-furaldehyde
CAS Number
306936-00-5
MDL Number
MFCD00278715
PubChem SID
162083181
PubChem CID
721838

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 721838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7443328  LogD (pH = 7.4) 3.7443328 
Log P 3.7443328  Molar Refractivity 53.1169 cm3
Polarizability 21.881409 Å3 Polar Surface Area 39.44 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
TECH expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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