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Methyl N-Methylanthranilate
CAS: 85-91-6 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85-91-6
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Methyl N-Methylanthranilate
Benzoic acid, 2-(methylamino)-, methyl ester
Anthranilic acid, N-methyl-, methyl ester
Methyl methylanthranilate
Methyl methanthranilate
Methyl N-methylanthranilate
N-Methylanthranilic acid methyl ester
Methyl o-(methylamino)benzoate
Methyl 2-(methylamino)benzoate
2-(Methylamino)benzoic acid methyl ester
NSC 9406
Identifiers:
SMILES:
CNc1ccccc1C(=O)OC
InChI:
InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
Key Properties
Boiling Point
256 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
18.5-19.5 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.120 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 256 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=1C=CC=CC1NC | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVOWHGSUZUUUDR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18.5-19.5 °C | CAS Common Chemistry |
| Name | Methyl N-methylanthranilate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.33 Ų | RDKit |
| LogP | 1.5149 | RDKit |
| Molar Refractivity | 47.328200000000024 | RDKit |
