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Molecule
2-Nitroaniline
CAS: 88-74-4 · C6H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 88-74-4
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
88-74-4
SMILES
Nc1ccccc1[N+](=O)[O-]
InChI Key
DPJCXCZTLWNFOH-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2
Names and Synonyms
- 2-Nitroaniline Systematic Name
- Devol Orange B Synonym
- Benzenamine, 2-nitro- Synonym
- Aniline, o-nitro- Synonym
- 2-Nitrobenzenamine Synonym
- Azoene Fast Orange GR Base Synonym
- Azoene Fast Orange GR Salt Synonym
- Azofix Orange GR Salt Synonym
- Azogene Fast Orange GR Synonym
- Brentamine Fast Orange GR Base Synonym
- Brentamine Fast Orange GR Salt Synonym
- Devol Orange Salt B Synonym
- Fast Orange O Base Synonym
- Fast Orange Base JR Synonym
- Fast Orange GR Base Synonym
- Fast Orange O Salt Synonym
- Fast Orange Salt JR Synonym
- Hiltonil Fast Orange GR Base Synonym
- Hiltosal Fast Orange GR Salt Synonym
- Hindasol Orange GR Salt Synonym
- Natasol Fast Orange GR Salt Synonym
- o-Nitroaniline Synonym
- ONA Synonym
- Orange Base Ciba II Synonym
- Orange Base Irga II Synonym
- Orange GRS Salt Synonym
- Orange Salt Ciba II Synonym
- Orange Salt Irga II Synonym
- 2-Nitroaniline Synonym
- 1-Amino-2-nitrobenzene Synonym
- o-Nitrophenylamine Synonym
- 2-Nitrophenylamine Synonym
- 2-Aminonitrobenzene Synonym
- o-Aminonitrobenzene Synonym
- 1-Nitro-2-aminobenzene Synonym
- o-Nitrobenzenamine Synonym
- NSC 9796 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9015 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Nitroaniline | CAS Common Chemistry |
| Boiling Point | 284 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DPJCXCZTLWNFOH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-71 °C | CAS Common Chemistry |
| Name | 2-Nitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.177 | RDKit |
| Molar Refractivity | 37.50880000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 138.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 138.13 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O2.
