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N-Methylanthranilic Acid
CAS: 119-68-6 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-68-6
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
N-Methylanthranilic Acid
Benzoic acid, 2-(methylamino)-
Anthranilic acid, N-methyl-
2-(Methylamino)benzoic acid
N-Methyl-o-aminobenzoic acid
N-Methyl-2-aminobenzoic acid
N-Methylanthranilic acid
o-(Methylamino)benzoic acid
o-N-Methylaminobenzoic acid
NSC 3782
Identifiers:
SMILES:
CNc1ccccc1C(=O)O
InChI:
InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)
Key Properties
Boiling Point
80 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
180.5 °C
CAS Common Chemistry
Density
1.31 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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.307 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 80 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WVMBPWMAQDVZCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180.5 °C | CAS Common Chemistry |
| Name | N-Methylanthranilic acid | 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 | 49.33 Ų | RDKit |
| LogP | 1.4264999999999999 | RDKit |
| Molar Refractivity | 42.948000000000015 | RDKit |
