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Molecule
Benzyl Nicotinate
CAS: 94-44-0 · C13H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 94-44-0
- Molecular Formula
- C13H11NO2
- Molecular Mass
- 213.24 g/mol
Identifiers
CAS Registry Number
94-44-0
SMILES
O=C(OCc1ccccc1)c1cccnc1
InChI Key
KVYGGMBOZFWZBQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2
Names and Synonyms
- Benzyl Nicotinate Common Name
- 3-Pyridinecarboxylic acid, phenylmethyl ester Synonym
- Nicotinic acid, benzyl ester Synonym
- Benzyl nicotinate Synonym
- Benzyl pyridine-3-carboxylate Synonym
- Niacin benzyl ester Synonym
- Pyridine-3-carboxylic acid benzyl ester Synonym
- Rubriment Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.24 g/mol | CAS Common Chemistry |
| 213.236 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO2/c15-13(12-7-4-8-14-9-12)16-10-11-5-2-1-3-6-11/h1-9H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KVYGGMBOZFWZBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | Benzyl nicotinate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| 38.66 Ų | chempirical lib | |
| LogP | 2.4386 | RDKit |
| Molar Refractivity | 59.79850000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 213.078978592 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 = 213.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO2.
