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Nitrobenzene-D5
CAS: 4165-60-0 | C6H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4165-60-0
Molecular Formula:
C6H5NO2
Molecular Mass:
128.14 g/mol
Names and Synonyms:
Nitrobenzene-D5
Benzene-1,2,3,4,5-d5, 6-nitro-
Benzene-d5, nitro-
6-Nitrobenzene-1,2,3,4,5-d5
Perdeuteronitrobenzene
Pentadeuterionitrobenzene
Nitrobenzene-d5
1,2,3,4,5-Pentadeuterio-6-nitrobenzene
Identifiers:
SMILES:
[2H]c1c([2H])c([2H])c([N+](=O)[O-])c([2H])c1[2H]
InChI:
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
Key Properties
Boiling Point
215-217 °C @ Press: 711 Torr
CAS Common Chemistry
Density
1.25 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.14 g/mol | CAS Common Chemistry |
| 128.14150888999998 g/mol | RDKit | |
| 128.06341213000002 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2533 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 215-217 °C @ Press: 711 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D | CAS Common Chemistry |
| InChI Key | InChIKey=LQNUZADURLCDLV-RALIUCGRSA-N | CAS Common Chemistry |
| Name | Nitrobenzene-d5 | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 1.5948 | RDKit |
| Molar Refractivity | 33.0964 | RDKit |
