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2-Benzylaniline
CAS: 28059-64-5 | C13H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28059-64-5
Molecular Formula:
C13H13N
Molecular Mass:
183.25 g/mol
Names and Synonyms:
2-Benzylaniline
Benzenamine, 2-(phenylmethyl)-
o-Toluidine, α-phenyl-
2-(Phenylmethyl)benzenamine
o-Benzylaniline
o-Aminodiphenylmethane
2-Benzylaniline
(2-Aminophenyl)phenylmethane
2-Benzylbenzenamine
Identifiers:
SMILES:
Nc1ccccc1Cc1ccccc1
InChI:
InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2
Key Properties
Boiling Point
190-191 °C @ Press: 22 Torr
CAS Common Chemistry
Melting Point
52 °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 | 183.25 g/mol | CAS Common Chemistry |
| 183.25400000000002 g/mol | RDKit | |
| 183.104799416 g/mol | RDKit | |
| Boiling Point | 190-191 °C @ Press: 22 Torr | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10,14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DWOBGCPUQNFAFB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52 °C | CAS Common Chemistry |
| Name | 2-Benzylaniline | 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 | 26.02 Ų | RDKit |
| LogP | 2.8596000000000013 | RDKit |
| Molar Refractivity | 60.102400000000024 | RDKit |
