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Benzenamine, N-Phenyl-, Hydrochloride (1:1)
CAS: 537-67-7 | C12H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
537-67-7
Molecular Formula:
C12H12ClN
Molecular Mass:
205.69 g/mol
Names and Synonyms:
Benzenamine, N-Phenyl-, Hydrochloride (1:1)
Benzenamine, N-phenyl-, hydrochloride (1:1)
Diphenylamine, hydrochloride
Benzenamine, N-phenyl-, hydrochloride
Diphenylammonium chloride
Identifiers:
SMILES:
Cl.c1ccc(Nc2ccccc2)cc1
InChI:
InChI=1S/C12H11N.ClH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10,13H;1H
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 | 205.69 g/mol | CAS Common Chemistry |
| 205.68800000000005 g/mol | RDKit | |
| 205.065827064 g/mol | RDKit | |
| Canonical SMILES | Cl.C=1C=CC(=CC1)NC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N.ClH/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-10,13H;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JEFJSEIUEJBMSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, N-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.852000000000002 | RDKit |
| Molar Refractivity | 63.41470000000003 | RDKit |
