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4548-56-5 molecular structure
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4-chloro-2-nitro-1-(phenylsulfanyl)benzene

ChemBase ID: 78800
Molecular Formular: C12H8ClNO2S
Molecular Mass: 265.71542
Monoisotopic Mass: 264.99642718
SMILES and InChIs

SMILES:
[N+](=O)(c1c(ccc(c1)Cl)Sc1ccccc1)[O-]
Canonical SMILES:
Clc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1
InChI:
InChI=1S/C12H8ClNO2S/c13-9-6-7-12(11(8-9)14(15)16)17-10-4-2-1-3-5-10/h1-8H
InChIKey:
GSQPMKQJTMHIFH-UHFFFAOYSA-N

Cite this record

CBID:78800 http://www.chembase.cn/molecule-78800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-nitro-1-(phenylsulfanyl)benzene
IUPAC Traditional name
4-chloro-2-nitro-1-(phenylsulfanyl)benzene
Synonyms
4-chloro-2-nitro-1-(phenylthio)benzene
4-Chloro-2-nitrodiphenyl sulfide
4-氯-2-硝基二苯硫醚
CAS Number
4548-56-5
MDL Number
MFCD00052249
PubChem SID
162043563
PubChem CID
376977

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 376977 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.706024  LogD (pH = 7.4) 4.706024 
Log P 4.706024  Molar Refractivity 69.8674 cm3
Polarizability 26.702753 Å3 Polar Surface Area 43.14 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-84°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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