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60992-98-5 molecular structure
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4-(4-fluorophenyl)benzaldehyde

ChemBase ID: 16738
Molecular Formular: C13H9FO
Molecular Mass: 200.2083632
Monoisotopic Mass: 200.06374313
SMILES and InChIs

SMILES:
c1(c2ccc(cc2)F)ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)c1ccc(cc1)F
InChI:
InChI=1S/C13H9FO/c14-13-7-5-12(6-8-13)11-3-1-10(9-15)2-4-11/h1-9H
InChIKey:
ZVMXCNFUJPLQFT-UHFFFAOYSA-N

Cite this record

CBID:16738 http://www.chembase.cn/molecule-16738.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-fluorophenyl)benzaldehyde
IUPAC Traditional name
4-(4-fluorophenyl)benzaldehyde
Synonyms
4'-Fluoro-biphenyl-4-carbaldehyde
4'-Fluoro-[1,1'-biphenyl]-4-carboxaldehyde
4'-Fluoro-1,1'-biphenyl-4-carboxaldehyde
4-(4-Fluorophenyl)benzaldehyde
4'-Fluoro-4-biphenylylcarboxaldehyde
4'-Fluorobiphenyl-4-aldehyde
4-Fluoro-4'-formylbiphenyl
CAS Number
60992-98-5
MDL Number
MFCD01631912
PubChem SID
160980045
PubChem CID
1392550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1392550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4756753  LogD (pH = 7.4) 3.4756753 
Log P 3.4756753  Molar Refractivity 57.9946 cm3
Polarizability 22.83047 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)
Apperance
N/A expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F591600 external link
Paroxetine intermediate. Paroxetine related compound G.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Dechant, K.L., et al.: Drugs, 41, 225 (1991)
  • • Sugi, K., et al.: Chem. Pharm. Bull., 48, 529 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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