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Molecule
Nitrobenzene-D5
CAS: 4165-60-0 · C6H5NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4165-60-0
- Molecular Formula
- C6H5NO2
- Molecular Mass
- 128.14 g/mol
Identifiers
CAS Registry Number
4165-60-0
SMILES
[2H]c1c([2H])c([2H])c([N+](=O)[O-])c([2H])c1[2H]
InChI Key
LQNUZADURLCDLV-RALIUCGRSA-N
InChI
InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
Names and Synonyms
- Nitrobenzene-D5 Common Name
- Benzene-1,2,3,4,5-d5, 6-nitro- Synonym
- Benzene-d5, nitro- Synonym
- 6-Nitrobenzene-1,2,3,4,5-d5 Synonym
- Perdeuteronitrobenzene Synonym
- Pentadeuterionitrobenzene Synonym
- Nitrobenzene-d5 Synonym
- 1,2,3,4,5-Pentadeuterio-6-nitrobenzene Synonym
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 | |
| 128.1415 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2533 g/cm3 @ 25 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 123.111 g/mol | chempirical lib |
| Boiling Point | 215-217 °C @ 711 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 128.14 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO2.
