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Molecule
3-Nitroaniline
CAS: 99-09-2 · C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-09-2
- Molecular Formula
- C6H6N2O2
- Molecular Mass
- 138.13 g/mol
Identifiers
CAS Registry Number
99-09-2
SMILES
Nc1cccc([N+](=O)[O-])c1
InChI Key
XJCVRTZCHMZPBD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2
Names and Synonyms
- 3-Nitroaniline Systematic Name
- Fast Orange MM Base Synonym
- Benzenamine, 3-nitro- Synonym
- Aniline, m-nitro- Synonym
- 3-Nitrobenzenamine Synonym
- C.I. 37030 Synonym
- Amarthol Fast Orange R Base Synonym
- Azobase MNA Synonym
- Daito Orange Base R Synonym
- Devol Orange R Synonym
- Diazo Fast Orange R Synonym
- Fast Orange M Base Synonym
- Fast Orange R Base Synonym
- Hiltonil Fast Orange R Base Synonym
- Fast Orange Base R Synonym
- MNA Synonym
- Naphtoelan Orange R Base Synonym
- m-Nitroaniline Synonym
- Orange Base Irga I Synonym
- 3-Nitroaniline Synonym
- C.I. Azoic Diazo Component 7 Synonym
- Fast Orange R Salt Synonym
- m-Nitrophenylamine Synonym
- Nitranilin Synonym
- 1-Amino-3-nitrobenzene Synonym
- m-Aminonitrobenzene Synonym
- m-Nitroaminobenzene Synonym
- meta-Nitroaniline Synonym
- 3-Aminonitrobenzene Synonym
- 3-Nitrophenylamine Synonym
- NSC 9574 Synonym
- m-Aminonitrobenze 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 |
| 0.9011 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Nitroaniline | CAS Common Chemistry |
| Boiling Point | 306 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XJCVRTZCHMZPBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114 °C | CAS Common Chemistry |
| Name | 3-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
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.
External Resources
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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.
