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Benzenamine, 4-(Phenylmethyl)-, Hydrochloride (1:1)
CAS: 6317-57-3 | C13H14ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6317-57-3
Molecular Formula:
C13H14ClN
Molecular Mass:
219.71 g/mol
Names and Synonyms:
Benzenamine, 4-(Phenylmethyl)-, Hydrochloride (1:1)
Benzenamine, 4-(phenylmethyl)-, hydrochloride (1:1)
Benzenamine, 4-(phenylmethyl)-, hydrochloride
Identifiers:
SMILES:
Cl.Nc1ccc(Cc2ccccc2)cc1
InChI:
InChI=1S/C13H13N.ClH/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H
Key Properties
Melting Point
219 °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 | 219.71 g/mol | CAS Common Chemistry |
| 219.71500000000003 g/mol | RDKit | |
| 219.081477128 g/mol | RDKit | |
| Canonical SMILES | Cl.NC1=CC=C(C=C1)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N.ClH/c14-13-8-6-12(7-9-13)10-11-4-2-1-3-5-11;/h1-9H,10,14H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GQGXIDBMRPMPCD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C | CAS Common Chemistry |
| Name | Benzenamine, 4-(phenylmethyl)-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.2814000000000014 | RDKit |
| Molar Refractivity | 67.35040000000004 | RDKit |
