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Molecule
4-(Methylamino)Benzoic Acid
CAS: 10541-83-0 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10541-83-0
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
10541-83-0
SMILES
CNc1ccc(C(=O)O)cc1
InChI Key
ZVIDMSBTYRSMAR-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
Names and Synonyms
- 4-(Methylamino)Benzoic Acid Systematic Name
- Benzoic acid, 4-(methylamino)- Synonym
- Benzoic acid, p-(methylamino)- Synonym
- 4-(Methylamino)benzoic acid Synonym
- p-(Methylamino)benzoic acid Synonym
- N-Methyl-4-aminobenzoic acid Synonym
- 4-(N-Methylamino)benzoic acid Synonym
- p-Carboxy-N-methylaniline Synonym
- NSC 102506 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZVIDMSBTYRSMAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 4-(Methylamino)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.33 Ų | RDKit |
| LogP | 1.4264999999999999 | RDKit |
| 1.4265 | RDKit | |
| Molar Refractivity | 42.948000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
