Back to Search
Molecule
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
Identifiers
CAS Registry Number
5267-39-0
SMILES
Cl.NC(c1ccccc1)c1ccc(Cl)cc1
InChI Key
UHPRBUXOILBKFH-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Chlorobenzhydrylamine Hydrochloride Synonym
- Benzenemethanamine, 4-chloro-α-phenyl-, hydrochloride (1:1) Synonym
- Benzylamine, p-chloro-α-phenyl-, hydrochloride Synonym
- Benzenemethanamine, 4-chloro-α-phenyl-, hydrochloride Synonym
- 4-Chlorobenzhydrylamine hydrochloride Synonym
- p-Chloro-α-phenylbenzylamine hydrochloride Synonym
- NSC 23816 Synonym
- (4-Chlorophenyl)(phenyl)methanamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.16 g/mol | CAS Common Chemistry |
| 254.154 g/mol | chempirical lib | |
| 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 |
| 3.8099 | RDKit | |
| 3.7 | chempirical lib | |
| Molar Refractivity | 71.17240000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 253.042504776 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 254.16 g/mol. Edit any field — others recompute live.
