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Molecule
Methyl 4-Aminobenzoate
CAS: 619-45-4 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 619-45-4
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
619-45-4
SMILES
COC(=O)c1ccc(N)cc1
InChI Key
LZXXNPOYQCLXRS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,9H2,1H3
Names and Synonyms
- Methyl 4-Aminobenzoate Synonym
- Benzoic acid, 4-amino-, methyl ester Synonym
- Benzoic acid, p-amino-, methyl ester Synonym
- Methyl p-aminobenzoate Synonym
- 4-Aminobenzoic acid methyl ester Synonym
- Methyl 4-aminobenzoate Synonym
- p-Aminobenzoic acid methyl ester Synonym
- p-Carbomethoxyaniline Synonym
- 4-(Methoxycarbonyl)aniline Synonym
- Methyl aniline-4-carboxylate Synonym
- p-(Methoxycarbonyl)aniline Synonym
- 4-(Carbomethoxy)aniline Synonym
- Methyl 4-aminophenylcarboxylate Synonym
- (4-(Methoxycarbonyl)phenyl)amine Synonym
- NSC 3783 Synonym
- 4-Aminobenzenecarboxylic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16500000000002 g/mol | RDKit | |
| 151.165 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 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
