chempirical

Nitrobenzene

C6H5NO2CAS 98-95-3123.11 g/mol

Open in Covalent MOL file
ON+O−
Nitro

Properties

Molecular formula
C6H5NO2
Molar mass
123.11 g/mol
Exact mass
123.0320 Da
Density
1.2037 g/mL (at 20 °C)
Melting point
5.7 °C
Boiling point
210.8 °C
logP
1.59Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
98-95-3
SMILES
O=[N+]([O-])c1ccccc1
InChIKey
LQNUZADURLCDLV-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

Weigh it out

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

Names and synonyms

9 names
  • Benzene, nitro-
  • Essence of mirbane
  • Essence of myrbane
  • Mirbane oil
  • Nitrobenzol
  • Oil of mirbane
  • Oil of myrbane
  • NSC 9573
  • 1-Nitrobenzene

Work with 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

4-Nitro-1,1′-biphenyl92-93-374 % similar 1,4-Dinitrobenzene100-25-474 % similar 1,3-Dinitrobenzene99-65-068 % similar 3-Nitrobiphenyl2113-58-865 % similar 1-Nitro-4-phenoxybenzene620-88-265 % similar 4-Nitrodiphenylamine836-30-665 % similar 4-Nitrophenyl phenyl sulfide952-97-665 % similar 4,4′-Dinitro-1,1′-biphenyl1528-74-164 % similar

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

Same formula

4-Nitrosophenol104-91-6 6-Oxo-1,6-dihydropyridine-3-carboxaldehyde106984-91-2 3-Hydroxyisonicotinaldehyde1849-54-3 3-Hydroxy-2-pyridinecarboxaldehyde1849-55-4 Nitrobenzene-D54165-60-0 Isonicotinic acid55-22-1 Niacin59-67-6 Picolinic acid98-98-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia