chempirical

4-Nitro-O-xylene

C8H9NO2CAS 99-51-4151.16 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
30–31 °C
Boiling point
254 °C
logP
2.21Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
99-51-4
SMILES
Cc1ccc([N+](=O)[O-])cc1C
InChIKey
HFZKOYWDLDYELC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3

Weigh it out

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

Names and synonyms

6 names
  • Benzene, 1,2-dimethyl-4-nitro-
  • o-Xylene, 4-nitro-
  • 1,2-Dimethyl-4-nitrobenzene
  • 4-Nitro-1,2-dimethylbenzene
  • 3,4-Dimethyl-1-nitrobenzene
  • NSC 66555

Work with 4-Nitro-O-xylene

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

2,4-Dinitrotoluene121-14-272 % similar 1-Iodo-2-methyl-4-nitrobenzene5326-38-570 % similar 2-Iodo-1-methyl-4-nitrobenzene7745-92-870 % similar 2-Methyl-4-nitrophenol99-53-670 % similar 2-Chloro-4-nitrotoluene121-86-868 % similar 1-Chloro-2-methyl-4-nitrobenzene13290-74-968 % similar 2-Fluoro-1-methyl-4-nitrobenzene1427-07-268 % similar 2-Fluoro-5-nitrotoluene455-88-968 % 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

PubChem CAS Common Chemistry NIST WebBook