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Molecule
Benzenamine, 4-(Phenylmethyl)-, Hydrochloride (1:1)
CAS: 6317-57-3 · C13H14ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6317-57-3
- Molecular Formula
- C13H14ClN
- Molecular Mass
- 219.71 g/mol
Identifiers
CAS Registry Number
6317-57-3
SMILES
Cl.Nc1ccc(Cc2ccccc2)cc1
InChI Key
GQGXIDBMRPMPCD-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenamine, 4-(Phenylmethyl)-, Hydrochloride (1:1) Systematic Name
- Benzenamine, 4-(phenylmethyl)-, hydrochloride (1:1) Synonym
- Benzenamine, 4-(phenylmethyl)-, hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.71 g/mol | CAS Common Chemistry |
| 219.71500000000003 g/mol | RDKit | |
| 219.715 g/mol | RDKit | |
| 219.712 g/mol | chempirical lib | |
| 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 |
| 3.2814 | RDKit | |
| 3.14 | chempirical lib | |
| Molar Refractivity | 67.35040000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 219.081477128 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
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MW = 219.71 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H14ClN.
