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84392-23-4 molecular structure
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2-[4-(trifluoromethyl)phenyl]benzaldehyde

ChemBase ID: 93954
Molecular Formular: C14H9F3O
Molecular Mass: 250.2158696
Monoisotopic Mass: 250.06054957
SMILES and InChIs

SMILES:
FC(c1ccc(cc1)c1c(cccc1)C=O)(F)F
Canonical SMILES:
O=Cc1ccccc1c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C14H9F3O/c15-14(16,17)12-7-5-10(6-8-12)13-4-2-1-3-11(13)9-18/h1-9H
InChIKey:
UUSBTGUDEHRZTF-UHFFFAOYSA-N

Cite this record

CBID:93954 http://www.chembase.cn/molecule-93954.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(trifluoromethyl)phenyl]benzaldehyde
IUPAC Traditional name
2-[4-(trifluoromethyl)phenyl]benzaldehyde
Synonyms
4'-(trifluoromethyl)biphenyl-2-carbaldehyde
4'-(Trifluoromethyl)[1,1'-biphenyl]-2-carboxaldehyde
4'-(TrifluoroMethyl)-[1,1'-biphenyl]-2-carbaldehyde
CAS Number
84392-23-4
MDL Number
MFCD01631855
PubChem SID
162080609
PubChem CID
2782710

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.210822  LogD (pH = 7.4) 4.210822 
Log P 4.210822  Molar Refractivity 63.7519 cm3
Polarizability 24.10138 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
4.72576 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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