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Ethyl N-Phenylmethanimidate
CAS: 6780-49-0 | C9H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6780-49-0
Molecular Formula:
C9H11NO
Molecular Mass:
149.19 g/mol
Names and Synonyms:
Ethyl N-Phenylmethanimidate
Methanimidic acid, N-phenyl-, ethyl ester
Formimidic acid, N-phenyl-, ethyl ester
Ethyl N-phenylmethanimidate
Ethyl N-phenylformimidate
Ethyl isoformanilide
N-(Ethoxymethylene)aniline
N-Phenylformimidic acid ethyl ester
Identifiers:
SMILES:
CCOC=Nc1ccccc1
InChI:
InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3
Key Properties
Boiling Point
214 °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 | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999998 g/mol | RDKit | |
| 149.084063972 g/mol | RDKit | |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | N(=COCC)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DRDBNKYFCOLNQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl N-phenylmethanimidate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.59 Ų | RDKit |
| LogP | 2.3829000000000002 | RDKit |
| Molar Refractivity | 46.22000000000003 | RDKit |
