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Molecule
Methyl N-Methylanthranilate
CAS: 85-91-6 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-91-6
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
85-91-6
SMILES
CNc1ccccc1C(=O)OC
InChI Key
GVOWHGSUZUUUDR-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-10-8-6-4-3-5-7(8)9(11)12-2/h3-6,10H,1-2H3
Names and Synonyms
- Methyl N-Methylanthranilate Common Name
- Benzoic acid, 2-(methylamino)-, methyl ester Synonym
- Anthranilic acid, N-methyl-, methyl ester Synonym
- Methyl methylanthranilate Synonym
- Methyl methanthranilate Synonym
- Methyl N-methylanthranilate Synonym
- N-Methylanthranilic acid methyl ester Synonym
- Methyl o-(methylamino)benzoate Synonym
- Methyl 2-(methylamino)benzoate Synonym
- 2-(Methylamino)benzoic acid methyl ester Synonym
- NSC 9406 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.120 g/cm3 @ 15 °C | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
| Boiling Point | 256 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 165.19 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
