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Benzeneethanamine, 4-Nitro-, Hydrochloride (1:1)
CAS: 29968-78-3 | C8H11ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29968-78-3
Molecular Formula:
C8H11ClN2O2
Molecular Mass:
202.64 g/mol
Names and Synonyms:
Benzeneethanamine, 4-Nitro-, Hydrochloride (1:1)
Benzeneethanamine, 4-nitro-, hydrochloride (1:1)
Benzeneethanamine, 4-nitro-, monohydrochloride
Phenethylamine, p-nitro-, monohydrochloride
2-(4-Nitrophenyl)ethylamine hydrochloride
p-Nitrophenethylamine hydrochloride
4-Nitrophenethylamine hydrochloride
β-(p-Nitrophenyl)ethylamine hydrochloride
4-Nitrobenzeneethanamine monohydrochloride
2-(4-Nitrophenyl)ethanamine hydrochloride
p-Nitrophenylethylamine hydrochloride
2-(4-Nitrophenyl)ethan-1-amine hydrochloride
Identifiers:
SMILES:
Cl.NCCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H
Key Properties
Melting Point
209-210 °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 | 202.64 g/mol | CAS Common Chemistry |
| 202.641 g/mol | RDKit | |
| 202.050905272 g/mol | RDKit | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)CCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JVMHULJEYUQYSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209-210 °C | CAS Common Chemistry |
| Name | Benzeneethanamine, 4-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| LogP | 1.5178 | RDKit |
| Molar Refractivity | 53.10280000000002 | RDKit |
