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Molecule
Mandelamide
CAS: 4410-31-5 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4410-31-5
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
4410-31-5
SMILES
N=C(O)C(O)c1ccccc1
InChI Key
MAGPZHKLEZXLNU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-8(11)7(10)6-4-2-1-3-5-6/h1-5,7,10H,(H2,9,11)
Names and Synonyms
- Mandelamide Synonym
- Benzeneacetamide, α-hydroxy- Synonym
- Mandelamide Synonym
- α-Hydroxybenzeneacetamide Synonym
- 2-Phenylglycolamide Synonym
- Amygdalinamide Synonym
- α-Hydroxybenzylcarboxamide Synonym
- 2-Hydroxy-2-phenylacetamide Synonym
- (±)-Mandelamide Synonym
- DL-Mandelic acid amide Synonym
- Racemic mandelamide Synonym
- NSC 16603 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 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 |
| 1.2553 | RDKit | |
| Molar Refractivity | 41.75730000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
