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Benzylaniline
CAS: 103-32-2 | C13H13N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
103-32-2
Molecular Formula:
C13H13N
Molecular Mass:
183.25 g/mol
Names and Synonyms:
Benzylaniline
Benzenemethanamine, N-phenyl-
Benzylamine, N-phenyl-
N-Phenylbenzenemethanamine
N-Benzylaniline
Benzylphenylamine
Benzenamine, N-(phenylmethyl)-
Benzylaniline
Phenylbenzylamine
N-Phenylbenzylamine
N-Benzylbenzenamine
N-Benzyl-N-phenylamine
N-Phenyl-N-benzylamine
N-Benzylphenylamine
NSC 147284
Identifiers:
SMILES:
c1ccc(CNc2ccccc2)cc1
InChI:
InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2
Key Properties
Boiling Point
306.5 °C
CAS Common Chemistry
Melting Point
37.5 °C
CAS Common Chemistry
Density
1.03 g/cm³
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 | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0298 g/cm3 @ Temp: 65 °C | CAS Common Chemistry | |
| Boiling Point | 306.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H13N/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13/h1-10,14H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GTWJETSWSUWSEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37.5 °C | CAS Common Chemistry |
| Name | Benzylaniline | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.298700000000001 | RDKit |
| Molar Refractivity | 60.21070000000003 | RDKit |
