chempirical

1,3-Dimethyl-5-nitrobenzene

C8H9NO2CAS 99-12-7151.16 g/mol

Open in Covalent MOL file
N+OO−
Nitro

Properties

Molecular formula
C8H9NO2
Molar mass
151.16 g/mol
Exact mass
151.0633 Da
Melting point
75 °C
Boiling point
274 °C
logP
2.21Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
99-12-7
SMILES
Cc1cc(C)cc([N+](=O)[O-])c1
InChIKey
BYFNZOKBMZKTSC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5H,1-2H3

Weigh it out

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Names and synonyms

8 names
  • Benzene, 1,3-dimethyl-5-nitro-
  • m-Xylene, 5-nitro-
  • 3,5-Dimethyl-1-nitrobenzene
  • 5-Nitro-m-xylene
  • 3,5-Dimethylnitrobenzene
  • 1-Nitro-3,5-dimethylbenzene
  • NSC 5403
  • 5-Methyl-3-nitrotoluene

Work with 1,3-Dimethyl-5-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Nitrotoluene99-08-164 % similar 1,3,5-Trinitrobenzene99-35-464 % similar 4-Nitrotoluene99-99-062 % similar Tnt118-96-757 % similar Nitromesitylene603-71-457 % similar 2,6-Dimethyl-4-nitrophenol2423-71-453 % similar 2-Chloro-5-methyl-1,3-dinitrobenzene5264-65-353 % similar 2,6-Dinitro-P-cresol609-93-853 % similar

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

Same formula

1-Ethyl-4-nitrobenzene100-12-9 N-Phenylglycine103-01-5 Acetaminophen103-90-2 4-(Methylamino)benzoic acid10541-83-0 N-Methylanthranilic acid119-68-6 4-Aminophenylacetic acid1197-55-3 2,6-Dimethyl-4-nitrosophenol13331-93-6 Methyl anthranilate134-20-3

Elsewhere

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