Back to Search
Molecule
2-(Dimethylamino)Benzoic Acid
CAS: 610-16-2 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 610-16-2
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
610-16-2
SMILES
CN(C)c1ccccc1C(=O)O
InChI Key
DVVXXHVHGGWWPE-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12)
Names and Synonyms
- 2-(Dimethylamino)Benzoic Acid Systematic Name
- Benzoic acid, 2-(dimethylamino)- Synonym
- Anthranilic acid, N,N-dimethyl- Synonym
- 2-(Dimethylamino)benzoic acid Synonym
- N,N-Dimethylanthranilic acid Synonym
- o-Dimethylaminobenzoic acid Synonym
- NSC 45790 Synonym
- 2-(N,N-Dimethylamino)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999995 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9772 g/cm3 @ 17 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-10(2)8-6-4-3-5-7(8)9(11)12/h3-6H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=DVVXXHVHGGWWPE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72 °C | CAS Common Chemistry |
| Name | 2-(Dimethylamino)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 1.4507999999999999 | RDKit |
| 1.4508 | RDKit | |
| Molar Refractivity | 47.72830000000002 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 | 126 °C @ 1.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 165.19 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
