Home Nitro Compounds 56309-59-2
56309-59-2,MFCD00014704
Catalog No.:AA003HKI
56309-59-2 | 2-METHYL-4-NITROPHENYL ISOCYANATE
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Technical Information
Catalog Number:
AA003HKI
Chemical Name:
2-METHYL-4-NITROPHENYL ISOCYANATE
CAS Number:
56309-59-2
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD00014704
IUPAC Name:
1-isocyanato-2-methyl-4-nitrobenzene
InChI:
InChI=1S/C8H6N2O3/c1-6-4-7(10(12)13)2-3-8(6)9-5-11/h2-4H,1H3
InChI Key:
FZCFUPBIPMLIPI-UHFFFAOYSA-N
SMILES:
O=C=Nc1ccc(cc1C)[N+](=O)[O-]
Properties
Computed Properties
 
Complexity:
242  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
4  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

Synonyms
 
2-Methyl-4-nitrophenyl isocyanate 
56309-59-2 
2-methyl4-nitrophenyl isocyanate 
CTK1G8333 
DTXSID40401678 
FZCFUPBIPMLIPI-UHFFFAOYSA-N 
ZINC4978021 
MFCD00014704 
AKOS005207061 
AKOS015889093 
4-isocyanato-3-methyl-1-nitro-benzene 
MCULE-2965185031 
1-isocyanato-2-methyl-4-nitrobenzene 
2-Methyl-4-nitrophenyl isocyanate, 98% 
SC-94229 
TC-170443 
FT-0612963 
ST50826701 
I01-17249 
ZINC04978021 
CID4296456 
1-Isocyanato-2-methyl-4-nitro-benzene 
AC1N8JHY 
ACMC-1AYS0 
AC1Q2EJ9 
SCHEMBL546059 
2-methyl-4-nitrobenzenisocyanate 
2-Methyl-4-nitrophenylisocyanate 
Literature
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