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57780-75-3 molecular structure
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2-nitro-5-(propylsulfanyl)aniline

ChemBase ID: 58800
Molecular Formular: C9H12N2O2S
Molecular Mass: 212.26878
Monoisotopic Mass: 212.06194863
SMILES and InChIs

SMILES:
c1c(ccc(c1N)[N+](=O)[O-])SCCC
Canonical SMILES:
CCCSc1ccc(c(c1)N)[N+](=O)[O-]
InChI:
InChI=1S/C9H12N2O2S/c1-2-5-14-7-3-4-9(11(12)13)8(10)6-7/h3-4,6H,2,5,10H2,1H3
InChIKey:
NLCPQMUVBQILMA-UHFFFAOYSA-N

Cite this record

CBID:58800 http://www.chembase.cn/molecule-58800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-nitro-5-(propylsulfanyl)aniline
IUPAC Traditional name
2-nitro-5-(propylsulfanyl)aniline
Synonyms
[2-Nitro-5-(propylthio)phenyl]amine
2-Nitro-5-(propylthio)aniline
2-硝基-5-(丙硫基)苯胺
CAS Number
57780-75-3
MDL Number
MFCD00192355
PubChem SID
162063563
24866021
PubChem CID
643320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 643320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.250543  H Acceptors
H Donor LogD (pH = 5.5) 3.1380732 
LogD (pH = 7.4) 3.1380737  Log P 3.1380737 
Molar Refractivity 60.1638 cm3 Polarizability 21.910103 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
71-74 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
TSCA Listed
false 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
99% expand Show data source
Linear Formula
O2NC6H3(SCH2CH2CH3)NH2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 415677 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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