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Benzenemethanamine, 4-Nitro-, Hydrochloride (1:1)
CAS: 18600-42-5 | C7H9ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18600-42-5
Molecular Formula:
C7H9ClN2O2
Molecular Mass:
188.61 g/mol
Names and Synonyms:
Benzenemethanamine, 4-Nitro-, Hydrochloride (1:1)
Benzenemethanamine, 4-nitro-, hydrochloride (1:1)
Benzylamine, p-nitro-, monohydrochloride
Benzenemethanamine, 4-nitro-, monohydrochloride
Benzylamine, p-nitro-, hydrochloride
p-Nitrobenzylamine hydrochloride
4-Nitrobenzylamine hydrochloride
4-Nitrobenzenemethanamine hydrochloride
(4-Nitrophenyl)methanamine hydrochloride
Identifiers:
SMILES:
Cl.NCc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H
Key Properties
Melting Point
225 °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 | 188.61 g/mol | CAS Common Chemistry |
| 188.61399999999998 g/mol | RDKit | |
| 188.035255208 g/mol | RDKit | |
| 188.614 g/mol | RDKit | |
| 188.611 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=N(=O)C1=CC=C(C=C1)CN | CAS Common Chemistry |
| InChI | InChI=1S/C7H8N2O2.ClH/c8-5-6-1-3-7(4-2-6)9(10)11;/h1-4H,5,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=SMIXZZMSWYOQPW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 225 °C | CAS Common Chemistry |
| Name | Benzenemethanamine, 4-nitro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 4 | chempirical lib | |
| Hydrogen Bond Donors | 1 | RDKit |
| 2 | chempirical lib | |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 1.4753 | RDKit |
| 0.93 | chempirical lib | |
| Molar Refractivity | 48.23580000000002 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib |
Related Molecules
Other compounds with formula C7H9ClN2O2
