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Molecule
4-Chloro-N-[2-(4-Hydroxyphenyl)Ethyl]Benzamide
CAS: 41859-57-8 · C15H14ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 41859-57-8
- Molecular Formula
- C15H14ClNO2
- Molecular Mass
- 275.73 g/mol
Identifiers
CAS Registry Number
41859-57-8
SMILES
O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1
InChI Key
ZTLWJYCDAXUIBK-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Chloro-N-[2-(4-Hydroxyphenyl)Ethyl]Benzamide Systematic Name
- Benzamide, 4-chloro-N-[2-(4-hydroxyphenyl)ethyl]- Synonym
- 4-Chloro-N-[2-(4-hydroxyphenyl)ethyl]benzamide Synonym
- N-(4-Chlorobenzoyl)tyramine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 275.73 g/mol | CAS Common Chemistry |
| 275.735 g/mol | RDKit | |
| 275.732 g/mol | chempirical lib | |
| 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 |
| 3.0181 | RDKit | |
| 2.79 | chempirical lib | |
| Molar Refractivity | 75.59600000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 275.07130636799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 275.73 g/mol. Edit any field — others recompute live.
