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Molecule
4-(Dimethylamino)Benzoic Acid
CAS: 619-84-1 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-84-1
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
619-84-1
SMILES
CN(C)c1ccc(C(=O)O)cc1
InChI Key
YDIYEOMDOWUDTJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
Names and Synonyms
- 4-(Dimethylamino)Benzoic Acid Synonym
- Benzoic acid, 4-(dimethylamino)- Synonym
- Benzoic acid, p-(dimethylamino)- Synonym
- 4-(Dimethylamino)benzoic acid Synonym
- p-(Dimethylamino)benzoic acid Synonym
- N,N-Dimethyl-4-aminobenzoic acid Synonym
- N,N-Dimethyl-p-aminobenzoic acid Synonym
- 4-(N,N-Dimethylamino)benzoic acid Synonym
- NSC 16596 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 | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9897 g/cm3 @ 16 °C | 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 |
| 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 | 180 °C @ 1.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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 = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
