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4-(1,1-Dimethylethyl)-2-Nitrobenzenamine
CAS: 6310-19-6 | C10H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6310-19-6
Molecular Formula:
C10H14N2O2
Molecular Mass:
194.23 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)-2-Nitrobenzenamine
Benzenamine, 4-(1,1-dimethylethyl)-2-nitro-
Aniline, 4-tert-butyl-2-nitro-
4-(1,1-Dimethylethyl)-2-nitrobenzenamine
4-tert-Butyl-2-Nitroaniline
2-Nitro-4-tert-butylaniline
NSC 43042
Identifiers:
SMILES:
CC(C)(C)c1ccc(N)c([N+](=O)[O-])c1
InChI:
InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3
Key Properties
Melting Point
102.5-105.5 °C
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 | 194.23 g/mol | CAS Common Chemistry |
| 194.23399999999998 g/mol | RDKit | |
| 194.105527688 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXTJXBPEGJNGKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102.5-105.5 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 |
| LogP | 2.4745 | RDKit |
| Molar Refractivity | 56.208800000000025 | RDKit |
