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Phenylethylmalonamide
CAS: 7206-76-0 | C11H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7206-76-0
Molecular Formula:
C11H14N2O2
Molecular Mass:
206.25 g/mol
Names and Synonyms:
Phenylethylmalonamide
Propanediamide, 2-ethyl-2-phenyl-
Malonamide, 2-ethyl-2-phenyl-
2-Ethyl-2-phenylpropanediamide
Ethylphenylmalondiamide
Phenylethylmalonamide
2-Ethyl-2-phenylmalondiamide
Phenylethylmalondiamide
2-Ethyl-2-phenylmalonamide
PEMA
PEMA (amide)
2-Phenyl-2-ethylmalondiamide
Identifiers:
SMILES:
CCC(C(=N)O)(C(=N)O)c1ccccc1
InChI:
InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
Key Properties
Melting Point
121 °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 | 206.25 g/mol | CAS Common Chemistry |
| 206.245 g/mol | RDKit | |
| 206.105527688 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylethylmalonamide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C(C(=O)N)(C=1C=CC=CC1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15) | CAS Common Chemistry |
| InChI Key | InChIKey=JFZHPFOXAAIUMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | Phenylethylmalonamide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| LogP | 2.4049400000000007 | RDKit |
| Molar Refractivity | 59.12200000000002 | RDKit |
