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Molecule
Ethyl N-Phenylmethanimidate
CAS: 6780-49-0 · C9H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6780-49-0
- Molecular Formula
- C9H11NO
- Molecular Mass
- 149.19 g/mol
Identifiers
CAS Registry Number
6780-49-0
SMILES
CCOC=Nc1ccccc1
InChI Key
DRDBNKYFCOLNQO-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO/c1-2-11-8-10-9-6-4-3-5-7-9/h3-8H,2H2,1H3
Names and Synonyms
- Ethyl N-Phenylmethanimidate Synonym
- Methanimidic acid, N-phenyl-, ethyl ester Synonym
- Formimidic acid, N-phenyl-, ethyl ester Synonym
- Ethyl N-phenylmethanimidate Synonym
- Ethyl N-phenylformimidate Synonym
- Ethyl isoformanilide Synonym
- N-(Ethoxymethylene)aniline Synonym
- N-Phenylformimidic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.19 g/mol | CAS Common Chemistry |
| 149.19299999999998 g/mol | RDKit | |
| 149.193 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 |
| 2.3829 | RDKit | |
| Molar Refractivity | 46.22000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 149.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 149.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO.
