Back to Search
Molecule
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 Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
1664-40-0
SMILES
NCCNc1ccccc1
InChI Key
OCIDXARMXNJACB-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
Names and Synonyms
- N-Phenylethylenediamine Common Name
- 1,2-Ethanediamine, N1-phenyl- Synonym
- Ethylenediamine, N-phenyl- Synonym
- 1,2-Ethanediamine, N-phenyl- Synonym
- N1-Phenyl-1,2-ethanediamine Synonym
- Benzenamine, N-(2-aminoethyl)- Synonym
- N-Phenylethylenediamine Synonym
- N-Phenyl-1,2-ethanediamine Synonym
- 2-(Phenylamino)ethylamine Synonym
- N-Phenyl-1,2-ethylenediamine Synonym
- N-(2-Aminoethyl)-N-phenylamine Synonym
- NSC 84247 Synonym
- (2-Anilinoethyl)amine Synonym
- N-Phenyl-1,2-diaminoethane Synonym
- N1-Phenylethane-1,2-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.198 g/mol | RDKit | |
| Canonical SMILES | NCCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OCIDXARMXNJACB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 183-186 °C | CAS Common Chemistry |
| Name | N-Phenylethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | 1.0572 | RDKit |
| Molar Refractivity | 43.98610000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 136.100048384 g/mol | RDKit |
| Boiling Point | 134-137 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 136.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
