chempirical

4-Nitrotoluene

C7H7NO2CAS 99-99-0137.14 g/mol

Open in Covalent MOL file
N+OO−
Nitro

Properties

Molecular formula
C7H7NO2
Molar mass
137.14 g/mol
Exact mass
137.0477 Da
Density
1.29 g/mL
Melting point
53–54 °C
Boiling point
238 °C
logP
1.90Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
99-99-0
SMILES
Cc1ccc([N+](=O)[O-])cc1
InChIKey
ZPTVNYMJQHSSEA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

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Names and synonyms

11 names
  • 4-Methyl-1-nitrobenzene
  • Para-Nitrotoluene
  • NSC 9579
  • Benzene, 1-methyl-4-nitro-
  • Toluene, p-nitro-
  • 1-Methyl-4-nitrobenzene
  • p-Methylnitrobenzene
  • p-Nitrotoluene
  • 4-Nitrotoluol
  • PNT
  • 4-Methylnitrobenzene

Work with 4-Nitrotoluene

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dinitrobenzene100-25-471 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-163 % similar Bis(4-nitrophenyl) disulfide100-32-362 % similar 1,3-Dimethyl-5-nitrobenzene99-12-762 % similar 4-Methyl-N-(4-nitrophenyl)benzenesulfonamide734-25-860 % similar 3-Nitrotoluene99-08-159 % similar Nitrobenzene98-95-356 % similar 4-Nitrochlorobenzene100-00-556 % similar

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

Same formula

Anthranilic acid118-92-3 Benzodioxol-5-amine14268-66-7 4-Aminobenzoic acid150-13-0 3-Acetoxypyridine17747-43-2 Methyl picolinate2459-07-6 Methyl isonicotinate2459-09-8 4-Pyridineacetic acid28356-58-3 5-Methylnicotinic acid3222-49-9

Elsewhere

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