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70019-41-9 molecular structure
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4-chloro-2-(methylsulfanyl)-1-nitrobenzene

ChemBase ID: 81004
Molecular Formular: C7H6ClNO2S
Molecular Mass: 203.64604
Monoisotopic Mass: 202.98077712
SMILES and InChIs

SMILES:
[N+](=O)(c1ccc(cc1SC)Cl)[O-]
Canonical SMILES:
CSc1cc(Cl)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C7H6ClNO2S/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
InChIKey:
UGEHZDRDLBACDW-UHFFFAOYSA-N

Cite this record

CBID:81004 http://www.chembase.cn/molecule-81004.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(methylsulfanyl)-1-nitrobenzene
IUPAC Traditional name
4-chloro-2-(methylsulfanyl)-1-nitrobenzene
Synonyms
4-Chloro-2-(methylthio)nitrobenzene
4-Chloro-2-(methylsulphanyl)nitrobenzene
4-Chloro-2-(methylmercapto)nitrobenzene
5-Chloro-2-nitrothioanisole
CAS Number
70019-41-9
MDL Number
MFCD00052209
PubChem SID
162068123
PubChem CID
2776845

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR23642 external link Add to cart Please log in.
Data Source Data ID
PubChem 2776845 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1454918  LogD (pH = 7.4) 3.1454918 
Log P 3.1454918  Molar Refractivity 50.9464 cm3
Polarizability 19.021263 Å3 Polar Surface Area 45.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Stench expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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