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Molecule
Benzyl Anthranilate
CAS: 82185-41-9 · C14H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82185-41-9
- Molecular Formula
- C14H13NO2
- Molecular Mass
- 227.26 g/mol
Identifiers
CAS Registry Number
82185-41-9
SMILES
Nc1ccccc1C(=O)OCc1ccccc1
InChI Key
ZHZPDMZPDWXVMJ-UHFFFAOYSA-N
InChI
InChI=1S/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2
Names and Synonyms
- Benzyl Anthranilate Synonym
- Benzoic acid, 2-amino-, phenylmethyl ester Synonym
- Anthranilic acid, benzyl ester Synonym
- Benzyl o-aminobenzoate Synonym
- Benzyl anthranilate Synonym
- Benzyl 2-aminobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.26 g/mol | CAS Common Chemistry |
| 227.263 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)C=2C=CC=CC2N | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHZPDMZPDWXVMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | Benzyl anthranilate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.32000000000001 Ų | RDKit |
| 52.32 Ų | RDKit | |
| LogP | 2.625800000000001 | RDKit |
| 2.6258 | RDKit | |
| Molar Refractivity | 66.41590000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0714 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 227.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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 = 227.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H13NO2.
