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27691-43-6 molecular structure
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1-(benzylsulfanyl)-4-nitrobenzene

ChemBase ID: 42191
Molecular Formular: C13H11NO2S
Molecular Mass: 245.29694
Monoisotopic Mass: 245.0510496
SMILES and InChIs

SMILES:
c1c(ccc(c1)SCc1ccccc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccc(cc1)SCc1ccccc1
InChI:
InChI=1S/C13H11NO2S/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChIKey:
OIWYQDTUUYUAOX-UHFFFAOYSA-N

Cite this record

CBID:42191 http://www.chembase.cn/molecule-42191.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(benzylsulfanyl)-4-nitrobenzene
IUPAC Traditional name
1-(benzylsulfanyl)-4-nitrobenzene
Synonyms
1-(Benzylsulfanyl)-4-nitrobenzene
CAS Number
27691-43-6
MDL Number
MFCD00034549
PubChem SID
162046954
PubChem CID
1485576

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1485576 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1621423  LogD (pH = 7.4) 4.1621423 
Log P 4.1621423  Molar Refractivity 70.8034 cm3
Polarizability 26.660738 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
91 - 93 °C expand Show data source
91-93°C expand Show data source
Storage Warning
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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