Home Nitro Compounds 100727-36-4
100727-36-4,MFCD21332978
Catalog No.:AA0002NH
100727-36-4 | 1-(Methylsulfanyl)-2-(4-nitrophenyl)benzene
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1g
95%
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$172.00   $120.00
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5g
95%
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$572.00   $400.00
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10g
95%
in stock  
$953.00   $667.00
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Technical Information
Catalog Number:
AA0002NH
Chemical Name:
1-(Methylsulfanyl)-2-(4-nitrophenyl)benzene
CAS Number:
100727-36-4
Molecular Formula:
C13H11NO2S
Molecular Weight:
245.2969
MDL Number:
MFCD21332978
IUPAC Name:
1-methylsulfanyl-2-(4-nitrophenyl)benzene
InChI:
InChI=1S/C13H11NO2S/c1-17-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(15)16/h2-9H,1H3
InChI Key:
CWBSWRVIZRRKMX-UHFFFAOYSA-N
SMILES:
CSc1ccccc1c1ccc(cc1)[N+](=O)[O-]
Properties
Computed Properties
 
Complexity:
259  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
245.051g/mol
Formal Charge:
0
Heavy Atom Count:
17  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
245.296g/mol
Monoisotopic Mass:
245.051g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
71.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  

Synonyms
 
1-(Methylsulfanyl)-2-(4-nitrophenyl)benzene 
100727-36-4 
MFCD21332978 
ZINC34581253 
TC-103103 
1,1'-Biphenyl, 2-(methylthio)-4'-nitro- 
Z6310 
2-(Methylsulfanyl)-4'-nitro-1,1'-biphenyl 
B-8719 
C13H11NO2S 
2-(Methylsulfanyl)-4/'-nitro-1,1/'-biphenyl 
ACMC-2097s8 
SCHEMBL6298718 
CTK8A8985 
DTXSID90574008 
2-(Methylthio)-4'-nitrobiphenyl 
2-methylsulfanyl-4'-nitrobiphenyl 
CWBSWRVIZRRKMX-UHFFFAOYSA-N 
ANW-14358 
Literature
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