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Molecule
Ethyl 3-(Phenylamino)-2-Butenoate
CAS: 6287-35-0 · C12H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6287-35-0
- Molecular Formula
- C12H15NO2
- Molecular Mass
- 205.26 g/mol
Identifiers
CAS Registry Number
6287-35-0
SMILES
CCOC(=O)C=C(C)Nc1ccccc1
InChI Key
NLGDIRPNWGZGLI-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3
Names and Synonyms
- Ethyl 3-(Phenylamino)-2-Butenoate Synonym
- 2-Butenoic acid, 3-(phenylamino)-, ethyl ester Synonym
- Crotonic acid, 3-anilino-, ethyl ester Synonym
- Ethyl 3-(phenylamino)-2-butenoate Synonym
- Ethyl 3-(phenylamino)crotonate Synonym
- Ethyl 3-anilinocrotonate Synonym
- Ethyl β-anilinocrotonate Synonym
- Ethyl 3-anilino-2-butenoate Synonym
- NSC 8741 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| 205.257 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C=C(NC=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO2/c1-3-15-12(14)9-10(2)13-11-7-5-4-6-8-11/h4-9,13H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLGDIRPNWGZGLI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-143 °C | CAS Common Chemistry |
| Name | Ethyl 3-(phenylamino)-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 2.5654000000000003 | RDKit |
| 2.5654 | RDKit | |
| Molar Refractivity | 60.45470000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 205.11027872 g/mol | RDKit |
| Boiling Point | 142-145 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 205.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO2.
