chempirical

4-Isocyanato-1-methyl-2-nitrobenzene

C8H6N2O3CAS 13471-69-7178.15 g/mol

Open in Covalent MOL file
NON+OO−
IsocyanateNitro

Properties

Molecular formula
C8H6N2O3
Molar mass
178.15 g/mol
Exact mass
178.0378 Da
Boiling point
100–102 °C (at 0.2 Torr)
logP
1.87Crippen estimate
Polar surface area
72.6 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
2

Identifiers

CAS number
13471-69-7
SMILES
Cc1ccc(N=C=O)cc1[N+](=O)[O-]
InChIKey
OIORBBLUSMONPW-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O3/c1-6-2-3-7(9-5-11)4-8(6)10(12)13/h2-4H,1H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

7 names
  • Benzene, 4-isocyanato-1-methyl-2-nitro-
  • Isocyanic acid, 3-nitro-p-tolyl ester
  • 4-Isocyanato-2-nitrotoluene
  • 3-Nitro-4-methylphenyl isocyanate
  • 4-Methyl-3-nitrophenyl isocyanate
  • 2-Nitro-4-isocyanatotoluene
  • NSC 158456

Work with 4-Isocyanato-1-methyl-2-nitrobenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Chloro-4-isocyanato-2-nitrobenzene40397-96-467 % similar 4-Chloro-1-methyl-2-nitrobenzene89-59-856 % similar 4-Nitrophenyl isocyanate100-28-755 % similar 2,4-Dinitrotoluene121-14-255 % similar Toluene diisocyanate584-84-955 % similar 1,4-Dimethyl-2-nitrobenzene89-58-755 % similar 3-Nitrophenyl isocyanate3320-87-455 % similar 3-Chloro-4-methylphenyl isocyanate28479-22-354 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Cyano-5-nitroanisole101084-96-2 6-Nitro-isoindolin-1-one110568-64-4 2-(4-Nitrophenoxy)acetonitrile33901-46-1 2,3-Dihydro-4-nitro-1H-isoindol-1-one366452-97-3 2-Methyl-6-nitrobenzoxazole5683-43-2

Elsewhere

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