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Molecule
(3-Aminophenyl)Acetic Acid
CAS: 14338-36-4 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14338-36-4
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
14338-36-4
SMILES
Nc1cccc(CC(=O)O)c1
InChI Key
XUSKZLBLGHBCLD-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)
Names and Synonyms
- (3-Aminophenyl)Acetic Acid Common Name
- Benzeneacetic acid, 3-amino- Synonym
- Acetic acid, (m-aminophenyl)- Synonym
- 3-Aminobenzeneacetic acid Synonym
- (3-Aminophenyl)acetic acid Synonym
- (m-Aminophenyl)acetic acid Synonym
- 2-(3-Aminophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 151 °C | CAS Common Chemistry |
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16500000000002 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XUSKZLBLGHBCLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Aminophenyl)acetic 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
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
