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N-Phenylethylenediamine
CAS: 1664-40-0 | C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1664-40-0
Molecular Formula:
C8H12N2
Molecular Weight:
136.19799999999998 g/mol
Names and Synonyms:
N-Phenylethylenediamine
N1-Phenylethane-1,2-diamine
N-Phenyl-1,2-diaminoethane
(2-Anilinoethyl)amine
NSC 84247
N-(2-Aminoethyl)-N-phenylamine
N-Phenyl-1,2-ethylenediamine
2-(Phenylamino)ethylamine
N-Phenyl-1,2-ethanediamine
N-Phenylethylenediamine
Benzenamine, N-(2-aminoethyl)-
N1-Phenyl-1,2-ethanediamine
1,2-Ethanediamine, N-phenyl-
Ethylenediamine, N-phenyl-
1,2-Ethanediamine, N1-phenyl-
Identifiers:
SMILES:
NCCNc1ccccc1
InChI:
InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.19799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0572 | RDKit |
| molecular_mass | 136.20 g/mol | Legacy Database |
| cas-boiling-point | 134-137 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | NCCNC=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OCIDXARMXNJACB-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 183-186 °C None | Legacy Database |
| cas-name | N-Phenylethylenediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.98610000000002 | RDKit |
