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Ethyl 3-(Phenylamino)-2-Butenoate
CAS: 6287-35-0 | C12H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6287-35-0
Molecular Formula:
C12H15NO2
Molecular Mass:
205.26 g/mol
Names and Synonyms:
Ethyl 3-(Phenylamino)-2-Butenoate
2-Butenoic acid, 3-(phenylamino)-, ethyl ester
Crotonic acid, 3-anilino-, ethyl ester
Ethyl 3-(phenylamino)-2-butenoate
Ethyl 3-(phenylamino)crotonate
Ethyl 3-anilinocrotonate
Ethyl β-anilinocrotonate
Ethyl 3-anilino-2-butenoate
NSC 8741
Identifiers:
SMILES:
CCOC(=O)C=C(C)Nc1ccccc1
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
Key Properties
Boiling Point
142-145 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
140-143 °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 | 205.26 g/mol | CAS Common Chemistry |
| 205.257 g/mol | RDKit | |
| 205.11027872 g/mol | RDKit | |
| Boiling Point | 142-145 °C @ Press: 5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 60.45470000000003 | RDKit |
