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N-Benzylanthranilic Acid
CAS: 6622-55-5 | C14H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6622-55-5
Molecular Formula:
C14H13NO2
Molecular Mass:
227.26 g/mol
Names and Synonyms:
N-Benzylanthranilic Acid
Benzoic acid, 2-[(phenylmethyl)amino]-
Anthranilic acid, N-benzyl-
2-[(Phenylmethyl)amino]benzoic acid
N-Benzylanthranilic acid
N-Benzyl-o-aminobenzoic acid
2-(Phenylmethylamino)benzoic acid
2-(N-Benzylamino)benzoic acid
NSC 54454
NSC 54640
2-(Benzylamino)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccccc1NCc1ccccc1
InChI:
InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)
Key Properties
Melting Point
175 °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 | 227.26 g/mol | CAS Common Chemistry |
| 227.26299999999998 g/mol | RDKit | |
| 227.094628656 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13NO2/c16-14(17)12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=JGQKORRBYIBYOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | N-Benzylanthranilic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 2.996900000000001 | RDKit |
| Molar Refractivity | 67.17000000000003 | RDKit |
