Nitrobenzene
An aromatic compound, C6H5NO2, 123.111 g/mol. Boiling point 210.8 °C, melting point 5.7 °C, as published.
Identifiers
- Molecular formula
- C₆H₅NO₂
- Molecular weight
- 123.111 g/mol
- Exact mass
- 123.032028 g/mol
- IUPAC name
- nitrobenzene
- O=[N+]([O-])c1ccccc1
- InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
- LQNUZADURLCDLV-UHFFFAOYSA-N
Measured properties
- Boiling Point
- 411.4 °F at 760 mmHg (EPA, 1998)
- 210.8 °C
- Melting Point
- 42 °F (EPA, 1998)
- 5.7 °C
- Density
- 1.2037 at 68 °F (EPA, 1998) - Denser than water; will sink
- 1.2037 g/cu cm at 20 °C
- Solubility
- Insoluble (<1 mg/ml at 75 °F) (NTP, 1992)
- Slightly soluble in carbon tetrachloride; very soluble in ethanol, diethyl ether, acetone, benzene
- Vapor Pressure
- 1 mmHg at 111.92 °F (EPA, 1998)
- 0.24 [mmHg]
- LogP
- log Kow = 1.85
- 1.85
- Flash Point
- 190.4 °F (EPA, 1998)
- 88 °C
Calculated properties
- Molecular weight
- 123.11 g/mol
- Exact mass
- 123.032028402 Da
- XLogP3
- 1.9
- Polar surface area
- 45.8 Ų
- Complexity
- 102
- H-bond donors
- 0
- H-bond acceptors
- 2
- logP
- 1.5948
- Topological polar surface area
- 43.14 Ų
- H-bond donors
- 0
- H-bond acceptors
- 2
- Rotatable bonds
- 1
- Molar refractivity
- 33.0964 cm³/mol
- Fraction sp³ carbons
- 0
- QED drug-likeness
- 0.4201
What it is made of
Structure
- Heavy atoms, hydrogen excluded
- 9
- Total atoms, hydrogen included
- 14
- Rings
- 1
- Aromatic rings
- 1
- Stereocentres
- 0
- Formal charge
- 0
Functional groups
Aromatic ring
The molecule in three dimensions
The drawing above is a diagram of what is bonded to what. A molecule is not flat, and the model here is one low-energy shape generated from the connectivity — useful for seeing which groups can reach each other, and not a measured structure. A real sample is a population of conformations, interconverting.
Reactions it appears in
Other names for it
The systematic name on this record is nitrobenzene.
The sources also call it Nitrobenzol, Benzene, nitro-, Essence of mirbane, nitro-Benzene, Nitrobenzeen, Nitrobenzen, Mononitrobenzene, Essence of Myrbane, p-Nitrobenzene, RCRA waste number U169.
Structurally related
Seen alongside it in reaction records
Molecules that appear in the same recorded reactions as Nitrobenzene. This says nothing about structure: most of them are the bases, solvents, ligands and catalysts the chemistry needed, and they are here because somebody put them in the same flask.
(1Z)-2-[6-[[amino-[(Z)-[amino-[4-(2,2-dichlorocyclopropyl)anilino]methylidene]amino]methylidene]amino]hexyl]-1-[amino-[4-(2,2-dichlorocyclopropyl)anilino]methylidene]guanidine
formed as a product
C₂₈H₃₆Cl₄N₁₀, 654.478 g/mol.
(4-Bromo-phenyl)-(2,5-difluoro-4-methoxy-phenyl)-methanone
formed as a product
C₁₄H₉BrF₂O₂, 327.124 g/mol.
(2,3-Difluorophenyl)-(2,6-dihydroxy-4-morpholin-4-yl-phenyl)methanone
formed as a product
C₁₇H₁₅F₂NO₄, 335.306 g/mol.
(2,6-Dimethylheptyl) (2,4,6-trihydroxyphenyl) ketone
formed as a product
C₁₆H₂₄O₄, 280.364 g/mol.
Where these values came from
chemistry engine
What this page does not claim
Identifiers are copied from the source record, measured values are reported as published, and calculated values are marked as calculated. Nothing here is a hazard, purity or handling assessment — how the library is checked.
Where to next
More molecules under N
The rest of this shelf, a hundred names at a time.
Molar mass calculator
Work with C6H5NO2 in a calculation, with every element's contribution shown.
Molarity calculator
Grams of Nitrobenzene for a volume and a concentration, or the concentration a mass gives.
Open in ReactionLens
The full record in the workstation: every atom, every bond, and the reactions it appears in.