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N-2-Propen-1-Ylbenzenamine
CAS: 589-09-3 | C9H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
589-09-3
Molecular Formula:
C9H11N
Molecular Mass:
133.19 g/mol
Names and Synonyms:
N-2-Propen-1-Ylbenzenamine
Benzenamine, N-2-propen-1-yl-
Aniline, N-allyl-
Benzenamine, N-2-propenyl-
N-2-Propen-1-ylbenzenamine
N-Allylaniline
N-Phenylallylamine
Allylphenylamine
N-Allyl-N-phenylamine
N-(2-Propenyl)benzenamine
NSC 1967
N-(2-Propenyl)aniline
Identifiers:
SMILES:
C=CCNc1ccccc1
InChI:
InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
Key Properties
Boiling Point
219 °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 | 133.19 g/mol | CAS Common Chemistry |
| 133.19399999999996 g/mol | RDKit | |
| 133.089149352 g/mol | RDKit | |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LQFLWKPCQITJIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-2-Propen-1-ylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.2845000000000004 | RDKit |
| Molar Refractivity | 45.12870000000002 | RDKit |
