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Molecule
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
Identifiers
CAS Registry Number
99-64-9
SMILES
CN(C)c1cccc(C(=O)O)c1
InChI Key
NEGFNJRAUMCZMY-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-10(2)8-5-3-4-7(6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
Names and Synonyms
- 3-(Dimethylamino)Benzoic Acid Systematic Name
- Benzoic acid, 3-(dimethylamino)- Synonym
- Benzoic acid, m-(dimethylamino)- Synonym
- 3-(Dimethylamino)benzoic acid Synonym
- m-(Dimethylamino)benzoic acid Synonym
- m-(N,N-Dimethylamino)benzoic acid Synonym
- 3-(N,N-Dimethylamino)benzoic acid Synonym
- N,N-Dimethyl-3-carboxyaniline Synonym
- N,N-Dimethyl-3-aminobenzoic acid Synonym
- NSC 7197 Synonym
- DMAB 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 | 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 |
| 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 165.19 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
