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4-(Dimethylamino)Benzoic Acid
CAS: 619-84-1 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-84-1
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
4-(Dimethylamino)Benzoic Acid
Benzoic acid, 4-(dimethylamino)-
Benzoic acid, p-(dimethylamino)-
4-(Dimethylamino)benzoic acid
p-(Dimethylamino)benzoic acid
N,N-Dimethyl-4-aminobenzoic acid
N,N-Dimethyl-p-aminobenzoic acid
4-(N,N-Dimethylamino)benzoic acid
NSC 16596
Identifiers:
SMILES:
CN(C)c1ccc(C(=O)O)cc1
InChI:
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
Key Properties
Boiling Point
180 °C @ Press: 1.8 Torr
CAS Common Chemistry
Melting Point
242.5 °C
CAS Common Chemistry
Density
0.99 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9897 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 180 °C @ Press: 1.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YDIYEOMDOWUDTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242.5 °C | CAS Common Chemistry |
| Name | 4-(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 |
