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Methyl 4-Aminobenzoate
CAS: 619-45-4 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
619-45-4
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
Methyl 4-Aminobenzoate
Benzoic acid, 4-amino-, methyl ester
Benzoic acid, p-amino-, methyl ester
Methyl p-aminobenzoate
4-Aminobenzoic acid methyl ester
Methyl 4-aminobenzoate
p-Aminobenzoic acid methyl ester
p-Carbomethoxyaniline
4-(Methoxycarbonyl)aniline
Methyl aniline-4-carboxylate
p-(Methoxycarbonyl)aniline
4-(Carbomethoxy)aniline
Methyl 4-aminophenylcarboxylate
(4-(Methoxycarbonyl)phenyl)amine
NSC 3783
4-Aminobenzenecarboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1ccc(N)cc1
InChI:
InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
Key Properties
Melting Point
110-111 °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 | 151.17 g/mol | CAS Common Chemistry |
| 151.16500000000002 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LZXXNPOYQCLXRS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110-111 °C | CAS Common Chemistry |
| Name | Methyl 4-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.0554 | RDKit |
| Molar Refractivity | 42.19390000000001 | RDKit |
