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4-Chloro-N-[2-(4-Hydroxyphenyl)Ethyl]Benzamide
CAS: 41859-57-8 | C15H14ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41859-57-8
Molecular Formula:
C15H14ClNO2
Molecular Mass:
275.73 g/mol
Names and Synonyms:
4-Chloro-N-[2-(4-Hydroxyphenyl)Ethyl]Benzamide
Benzamide, 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]-
4-Chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide
N-(4-Chlorobenzoyl)tyramine
Identifiers:
SMILES:
O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChI:
InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.73 g/mol | CAS Common Chemistry |
| 275.735 g/mol | RDKit | |
| 275.07130636799997 g/mol | RDKit | |
| Canonical SMILES | O=C(NCCC1=CC=C(O)C=C1)C2=CC=C(Cl)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14ClNO2/c16-13-5-3-12(4-6-13)15(19)17-10-9-11-1-7-14(18)8-2-11/h1-8,18H,9-10H2,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=ZTLWJYCDAXUIBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 3.0181000000000013 | RDKit |
| Molar Refractivity | 75.59600000000003 | RDKit |
