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4-(Diethylamino)Benzoic Acid
CAS: 5429-28-7 | C11H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5429-28-7
Molecular Formula:
C11H15NO2
Molecular Mass:
193.25 g/mol
Names and Synonyms:
4-(Diethylamino)Benzoic Acid
Benzoic acid, 4-(diethylamino)-
Benzoic acid, p-(diethylamino)-
4-(Diethylamino)benzoic acid
p-(Diethylamino)benzoic acid
p-N,N-Diethylaminobenzoic acid
4-N,N-Diethylaminobenzoic acid
NSC 14115
Identifiers:
SMILES:
CCN(CC)c1ccc(C(=O)O)cc1
InChI:
InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14)
Key Properties
Melting Point
193 °C
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 | 193.25 g/mol | CAS Common Chemistry |
| 193.24599999999998 g/mol | RDKit | |
| 193.11027872 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LNYTUARMNSFFBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193 °C | CAS Common Chemistry |
| Name | 4-(Diethylamino)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| LogP | 2.231 | RDKit |
| Molar Refractivity | 56.962300000000035 | RDKit |
