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4-Chlorobenzhydrylamine Hydrochloride
CAS: 5267-39-0 | C13H13Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5267-39-0
Molecular Formula:
C13H13Cl2N
Molecular Mass:
254.16 g/mol
Names and Synonyms:
4-Chlorobenzhydrylamine Hydrochloride
Benzenemethanamine, 4-chloro-α-phenyl-, hydrochloride (1:1)
Benzylamine, p-chloro-α-phenyl-, hydrochloride
Benzenemethanamine, 4-chloro-α-phenyl-, hydrochloride
4-Chlorobenzhydrylamine hydrochloride
p-Chloro-α-phenylbenzylamine hydrochloride
NSC 23816
(4-Chlorophenyl)(phenyl)methanamine hydrochloride
Identifiers:
SMILES:
Cl.NC(c1ccccc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C13H12ClN.ClH/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;/h1-9,13H,15H2;1H
Key Properties
Melting Point
304-305 °C (decomp)
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 | 254.16 g/mol | CAS Common Chemistry |
| 253.042504776 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(C=C1)C(N)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H12ClN.ClH/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10;/h1-9,13H,15H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=UHPRBUXOILBKFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 304-305 °C (decomp) | CAS Common Chemistry |
| Name | 4-Chlorobenzhydrylamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | 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 | 3.8099000000000016 | RDKit |
| Molar Refractivity | 71.17240000000002 | RDKit |
