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2438-85-9 molecular structure
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1-[(4-fluorophenyl)sulfanyl]-4-nitrobenzene

ChemBase ID: 42042
Molecular Formular: C12H8FNO2S
Molecular Mass: 249.2608232
Monoisotopic Mass: 249.02597772
SMILES and InChIs

SMILES:
c1(ccc(Sc2ccc(F)cc2)cc1)[N+](=O)[O-]
Canonical SMILES:
Fc1ccc(cc1)Sc1ccc(cc1)[N+](=O)[O-]
InChI:
InChI=1S/C12H8FNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
InChIKey:
SORUMIWSFRGDCF-UHFFFAOYSA-N

Cite this record

CBID:42042 http://www.chembase.cn/molecule-42042.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-fluorophenyl)sulfanyl]-4-nitrobenzene
IUPAC Traditional name
1-[(4-fluorophenyl)sulfanyl]-4-nitrobenzene
Synonyms
1-Fluoro-4-[(4-nitrophenyl)sulfanyl]benzene
1-Fluoro-4-[(4-nitrophenyl)sulphanyl]benzene
4-Fluoro-4'-nitrodiphenyl sulphide
4-[(4-Fluorophenyl)thio]nitrobenzene
CAS Number
2438-85-9
MDL Number
MFCD04117815
PubChem SID
162046805
PubChem CID
2783059

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2783059 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2446814  LogD (pH = 7.4) 4.2446814 
Log P 4.2446814  Molar Refractivity 66.2832 cm3
Polarizability 24.496576 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
92 - 95 °C expand Show data source
92-95°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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