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Phenelzine
CAS: 51-71-8 | C8H12N2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
51-71-8
Molecular Formula:
C8H12N2
Molecular Mass:
136.20 g/mol
Names and Synonyms:
Phenelzine
Phenelzine
Hydrazine, (2-phenylethyl)-
Hydrazine, phenethyl-
(2-Phenylethyl)hydrazine
1-Hydrazino-2-phenylethane
Phenethylhydrazine
β-Phenylethylhydrazine
Phenylethylhydrazine
W 1544
1-(2-Phenylethyl)hydrazine
1-(2-Phenethyl)hydrazine
Phenalzine
N-Phenethylhydrazine
Phenylzine
Identifiers:
SMILES:
NNCCc1ccccc1
InChI:
InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2
Key Properties
Boiling Point
74 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.02 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 | 136.20 g/mol | CAS Common Chemistry |
| 136.19799999999998 g/mol | RDKit | |
| 136.100048384 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0161 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 74 °C | CAS Common Chemistry |
| Canonical SMILES | NNCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c9-10-7-6-8-4-2-1-3-5-8/h1-5,10H,6-7,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RMUCZJUITONUFY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Phenelzine | 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 | 0.6923999999999992 | RDKit |
| Molar Refractivity | 42.33610000000003 | RDKit |
