Compound: NITROBENZENE
SMILES: O=[N+]([O-])c1ccccc1
InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N
Synonyms: NITROBENZENE, 98-95-3, Nitrobenzol, Benzene, nitro-, Essence of mirbane, nitro-Benzene, Nitrobenzeen, Nitrobenzen, Mononitrobenzene, Essence of Myrbane, p-Nitrobenzene, RCRA waste number U169, NCI-C60082, DTXSID3020964, E57JCN6SSY, CHEBI:27798, NSC-9573, DTXCID30964, NSC9573, RefChem:6471, 202-716-0, NSC 9573, BENZENE,NITRO, BENZENE-NO2, MFCD00007043, Nitrobenzene Standard, NCGC00091398-02, 1-nitrobenzene, Nitrobenzeen [Dutch], Nitrobenzen [Polish], Caswell No. 600, 3-nitrobenzene, 4-nitrobenzene, CAS-98-95-3, NBZ, CCRIS 2841, HSDB 104, EINECS 202-716-0, UNII-E57JCN6SSY, RCRA waste no. U169, EPA Pesticide Chemical Code 056501, nitro benzene, p-Nitrophenyl, AI3-01239, mono nitro benzene, Nitrobenzol, liquid, Pnp, p-nitrophenol, Nitrobenzeen(DUTCH), Nitrobenzen(POLISH), PhNO2, Nitrobenzene [WHO-DD], WLN: WNR, NITROBENZENE [MI], Nitrobenzol, liquid(DOT), bmse000676, Epitope ID:117707, EC 202-716-0, NITROBENZENE [HSDB], NITROBENZENE [IARC], SCHEMBL16031, SCHEMBL20411, SCHEMBL25677, SCHEMBL51060, ghl.PD_Mitscher_leg0.646, NITROBENZENE [MART.], BIDD:ER0702, CHEMBL15750, Nitrobenzene, LR, >=99%, SCHEMBL867459, SCHEMBL935519, SCHEMBL2098381, SCHEMBL5344647, SCHEMBL5581668, SCHEMBL7585983, SCHEMBL8500375, SCHEMBL11481750, Nitrobenzene, analytical standard, Tox21_111127, Tox21_201750, Tox21_300508, BDBM50352162, MSK000945, Nitrobenzene [UN1662]  [Poison], Nitrobenzene, ReagentPlus(R), 99%, SBB040911, STL282724, AKOS000120124, EBC-151074, FN49113, Nitrobenzene 10 microg/mL in Methanol, UN 1662, Nitrobenzene 100 microg/mL in Methanol, Nitrobenzene, ACS reagent, >=99.0%, MSK000945-1000M, NCGC00091398-01, NCGC00091398-03, NCGC00091398-04, NCGC00254526-01, NCGC00259299-01, Nitrobenzene, p.a., ACS reagent, 99.0%, Nitrobenzene, SAJ first grade, >=99.0%, Hydroxy(phenyl)azane oxide (ACD/Name 4.0), N0758, Nitrobenzene(Discontinued,See C4X-204911), Nitrobenzene, JIS special grade, >=99.5%, NS00001683, ST50214514, Nitrobenzene Solution in Methanol, 1000ug/mL, C06813, Nitrobenzene, PESTANAL(R), analytical standard, F094600, Q407290, F0001-2324, Z104473626, InChI=1/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5
Theoretical properties:
molecular_formula: C6H5NO2
molecular_weight: 123.11 g/mol
exact_mass: 123.032028402 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 9
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Greenish-yellow crystals or yellow, oily liquid
color: Greenish-yellow crystals or yellow, oily liquid
odor: Odor of volatile oil almond
boiling_point: 411.4 °F at 760 mmHg (EPA, 1998)
melting_point: 42 °F (EPA, 1998)
density: 1.2037 at 68 °F (EPA, 1998) - Denser than water; will sink
solubility: Insoluble (<1 mg/ml at 75 °F) (NTP, 1992)
flash_point: 190.4 °F (EPA, 1998)
vapor_pressure: 1 mmHg at 111.92 °F (EPA, 1998)
Descriptions:
pubchem: Nitrobenzene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC). It can cause male reproductive toxicity according to The Environmental Protection Agency (EPA).
chebi: A nitroarene consisting of benzene carrying a single nitro substituent. An industrial chemical used widely in the production of aniline.
chembl: NITROBENZENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nitrobenzene is an aromatic nitro compound and the simplest of the nitrobenzenes, with the chemical formula C6H5NO2.  It is a water-insoluble pale yellow oil with an almond-like odor.  It freezes to give greenish-yellow crystals.  It is produced on a large scale from benzene as a precursor to aniline.  In the laboratory, it is occasionally used as a solvent, especially for electrophilic reagents. As confirmed by X-ray crystallography, nitrobenzene is a planar molecule.