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4875-10-9 molecular structure
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2-nitrobenzene-1-thiol

ChemBase ID: 91143
Molecular Formular: C6H5NO2S
Molecular Mass: 155.1744
Monoisotopic Mass: 155.00409941
SMILES and InChIs

SMILES:
Sc1c(cccc1)[N+](=O)[O-]
Canonical SMILES:
[O-][N+](=O)c1ccccc1S
InChI:
InChI=1S/C6H5NO2S/c8-7(9)5-3-1-2-4-6(5)10/h1-4,10H
InChIKey:
JKIFPWHZEZQCQA-UHFFFAOYSA-N

Cite this record

CBID:91143 http://www.chembase.cn/molecule-91143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitrobenzene-1-thiol
IUPAC Traditional name
2-nitrobenzenethiol
Synonyms
2-Nitrobenzenethiol
2-Sulphanylnitrobenzene
2-Thionitrobenzene
2-Nitrothiophenol 98%
CAS Number
4875-10-9
MDL Number
MFCD00797853
PubChem SID
162077847
PubChem CID
21002

DATA SOURCES

DATA SOURCES

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Apollo Scientific
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Data Source Data ID
PubChem 21002 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.029791  H Acceptors
H Donor LogD (pH = 5.5) 1.45513 
LogD (pH = 7.4) 0.62514514  Log P 2.0064373 
Molar Refractivity 41.3925 cm3 Polarizability 15.25681 Å3
Polar Surface Area 45.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Store under Argon expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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