Nitrobenzene-D5

C₆D₅NO₂CAS 4165-60-0128.14 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₆D₅NO₂
Molar mass: 128.14 g/mol
Exact mass: 128.0634 Da
Density: 1.2533 g/mL (at 25 °C)
Boiling point: 215–217 °C (at 711 Torr)
logP: 1.59Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled80.9% of notifiers
H301 Toxic if swallowed97.9% of notifiers
H311 Toxic in contact with skin97.9% of notifiers
H330 Fatal if inhaled12.8% of notifiers
H331 Toxic if inhaled85.1% of notifiers
H351 Suspected of causing cancer97.9% of notifiers
H360 May damage fertility or the unborn child80.9% of notifiers
H361 Suspected of damaging fertility or the unborn child17% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure97.9% of notifiers
H411 Toxic to aquatic life with long lasting effects17% of notifiers
H412 Harmful to aquatic life with long lasting effects80.9% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P318, P319, P320, P321, P330, P361+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

4165-60-0

SMILES

[2H]c1c([2H])c([2H])c([N+](=O)[O-])c([2H])c1[2H]

InChIKey

LQNUZADURLCDLV-RALIUCGRSA-N

InChI

InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D

Weigh it out

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

Names and synonyms

6 names

Benzene-1,2,3,4,5-d5, 6-nitro-
Benzene-d5, nitro-
6-Nitrobenzene-1,2,3,4,5-d5
Perdeuteronitrobenzene
Pentadeuterionitrobenzene
1,2,3,4,5-Pentadeuterio-6-nitrobenzene

Work with Nitrobenzene-D5

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 Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Nitrobenzene98-95-3Unlabelled

Similar compounds

1,4-Dinitrobenzene100-25-438 % similar 1,3,5-Trinitrobenzene99-35-438 % similar 1,2-Dinitrobenzene528-29-035 % similar 1,2,4,5-Tetramethyl-3,6-dinitrobenzene5465-13-435 % similar 4,4'-Dinitro-1,1'-biphenyl1528-74-133 % similar Pentachloronitrobenzene82-68-833 % similar Pentafluoronitrobenzene880-78-433 % similar 2,4,6-Trichloro-5-nitropyrimidine4359-87-932 % similar

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

Same formula

4-Nitrosophenol104-91-6 6-Hydroxynicotinaldehyde106984-91-2 3-Hydroxyisonicotinaldehyde1849-54-3 3-Hydroxy-2-pyridinecarboxaldehyde1849-55-4 2-Hydroxy-4-pyridinecarboxaldehyde188554-13-4 2-Hydroxynicotinaldehyde36404-89-4 Isonicotinic acid55-22-1 Niacin59-67-6

Elsewhere

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