Back to Search
3-(Dimethylamino)Benzoic Acid
CAS: 99-64-9 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-64-9
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
3-(Dimethylamino)Benzoic Acid
Benzoic acid, 3-(dimethylamino)-
Benzoic acid, m-(dimethylamino)-
3-(Dimethylamino)benzoic acid
m-(Dimethylamino)benzoic acid
m-(N,N-Dimethylamino)benzoic acid
3-(N,N-Dimethylamino)benzoic acid
N,N-Dimethyl-3-carboxyaniline
N,N-Dimethyl-3-aminobenzoic acid
NSC 7197
DMAB
Identifiers:
SMILES:
CN(C)c1cccc(C(=O)O)c1
InChI:
InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
Key Properties
Melting Point
150 °C
CAS Common Chemistry
Density
1.27 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 | 1.27 g/cm³ | CAS Common Chemistry |
| 1.27 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NEGFNJRAUMCZMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150 °C | CAS Common Chemistry |
| Name | 3-(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 |
| LogP | 1.4507999999999999 | RDKit |
| Molar Refractivity | 47.72830000000002 | RDKit |
