Nitrobenzene (C6H5NO2)

Nitrobenzene (C6H5NO2; CAS 98-95-3) is a practical retrosynthesis target. Nitrobenzene presents a C6 framework, aromatic rings, a nitro group. Open AI route search in one click below.

Target: Nitrobenzene
CAS: 98-95-3
Formula: C6H5NO2
Approx. MW: 123.11
SMILES: O=[N+]([O-])c1ccccc1
PubChem CID: 7416
Approx. carbons: C6

Nitrobenzene structure

Properties

IUPAC name: nitrobenzene
Common names: NITROBENZENE; 98-95-3; Nitrobenzol; Benzene, nitro-; Essence of mirbane; nitro-Benzene; Nitrobenzeen; Nitrobenzen; Mononitrobenzene; Essence of Myrbane
Molecular weight: 123.11
Exact mass: 123.03
InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
Melting point: 42 °F (EPA, 1998)
Boiling point: 411.4 °F at 760 mmHg (EPA, 1998)
Density: 1.2037 at 68 °F (EPA, 1998) - Denser than water; will sink

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Nitrobenzene 1H / 13C NMR spectrum →

FAQ

What is the chemical formula of Nitrobenzene?

Nitrobenzene has molecular formula C6H5NO2. Molecular weight about 123.11 g·mol⁻¹.

What is the CAS number of Nitrobenzene?

The CAS Registry Number for Nitrobenzene is 98-95-3.

Run AI retrosynthesis for Nitrobenzene Target catalog AI tools overview

Start from this SMILES and explore AI retrosynthesis routes for C6H5NO2.

Related targets

Similar compounds

1-Bromo-2-nitrobenzene 1-Bromo-3-nitrobenzene 1-Bromo-4-nitrobenzene 1-Chloro-3-nitrobenzene 1-Iodo-3-nitrobenzene 1-Iodo-4-nitrobenzene

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References & tools

ChemicalHelper Reaction — AI retrosynthesis with optional library evidence.
PubChem — compound identifiers and structure depictions (NIH/NCBI).
Related: AiZynthFinder / synthesis planning literature for computer-aided retrosynthesis.