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4171-83-9 molecular structure
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1-nitro-2-(phenylsulfanyl)benzene

ChemBase ID: 91161
Molecular Formular: C12H9NO2S
Molecular Mass: 231.27036
Monoisotopic Mass: 231.03539953
SMILES and InChIs

SMILES:
S(c1ccccc1)c1c(cccc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccccc1Sc1ccccc1
InChI:
InChI=1S/C12H9NO2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H
InChIKey:
ZPWNCSAEXUDWTN-UHFFFAOYSA-N

Cite this record

CBID:91161 http://www.chembase.cn/molecule-91161.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-nitro-2-(phenylsulfanyl)benzene
IUPAC Traditional name
1-nitro-2-(phenylsulfanyl)benzene
Synonyms
2-Nitrodiphenyl thioether 98%
2-Nitrophenyl phenyl sulfide
2-硝基二苯硫醚
CAS Number
4171-83-9
MDL Number
MFCD00100508
PubChem SID
162077865
24870546
PubChem CID
348620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 348620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.1019793  LogD (pH = 7.4) 4.1019793 
Log P 4.1019793  Molar Refractivity 66.0668 cm3
Polarizability 24.818226 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
78-82 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
O2NC6H4SC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 468991 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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