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Mandelamide
CAS: 4410-31-5 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4410-31-5
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
Mandelamide
Benzeneacetamide, α-hydroxy-
Mandelamide
α-Hydroxybenzeneacetamide
2-Phenylglycolamide
Amygdalinamide
α-Hydroxybenzylcarboxamide
2-Hydroxy-2-phenylacetamide
(±)-Mandelamide
DL-Mandelic acid amide
Racemic mandelamide
NSC 16603
Identifiers:
SMILES:
N=C(O)C(O)c1ccccc1
InChI:
InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)
Key Properties
Melting Point
122-123 °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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MAGPZHKLEZXLNU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-123 °C | CAS Common Chemistry |
| Name | Mandelamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 64.31 Ų | RDKit |
| LogP | 1.25527 | RDKit |
| Molar Refractivity | 41.75730000000002 | RDKit |
