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Molecule
N-(Hydroxymethyl)Benzamide
CAS: 6282-02-6 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6282-02-6
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
6282-02-6
SMILES
OCN=C(O)c1ccccc1
InChI Key
UOUBPDZUBVJZOQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11)
Names and Synonyms
- N-(Hydroxymethyl)Benzamide Synonym
- Benzamide, N-(hydroxymethyl)- Synonym
- N-(Hydroxymethyl)benzamide Synonym
- N-Methylolbenzamide Synonym
- N-Monomethylolbenzamide Synonym
- Monomethylolbenzamide Synonym
- Benzamidomethanol Synonym
- NSC 5946 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(NCO)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5,10H,6H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UOUBPDZUBVJZOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-106 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(Hydroxymethyl)benzamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.82000000000001 Ų | RDKit |
| 52.82 Ų | RDKit | |
| LogP | 0.9410000000000001 | RDKit |
| 0.941 | RDKit | |
| Molar Refractivity | 42.693600000000025 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
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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.
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.
