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Molecule
4-Aminophenylacetic Acid
CAS: 1197-55-3 · C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1197-55-3
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
1197-55-3
SMILES
Nc1ccc(CC(=O)O)cc1
InChI Key
CSEWAUGPAQPMDC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
Names and Synonyms
- 4-Aminophenylacetic Acid Systematic Name
- Benzeneacetic acid, 4-amino- Synonym
- Acetic acid, (p-aminophenyl)- Synonym
- 4-Aminobenzeneacetic acid Synonym
- p-Aminophenylacetic acid Synonym
- 4-Aminophenylacetic acid Synonym
- 4-(Carboxymethyl)aniline Synonym
- 2-(4-Aminophenyl)acetic acid Synonym
- NSC 7929 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(O)CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=CSEWAUGPAQPMDC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (decomp) | CAS Common Chemistry |
| Name | 4-Aminophenylacetic 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 | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.8959000000000001 | RDKit |
| 0.8959 | RDKit | |
| 0.81 | chempirical lib | |
| Molar Refractivity | 42.19420000000001 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
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4
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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MW = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
