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Molecule
3-(3-Aminophenyl)Propionic Acid
CAS: 1664-54-6 · C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1664-54-6
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
1664-54-6
SMILES
Nc1cccc(CCC(=O)O)c1
InChI Key
SBHFVSXLYOBZKD-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
Names and Synonyms
- 3-(3-Aminophenyl)Propionic Acid Systematic Name
- Benzenepropanoic acid, 3-amino- Synonym
- Hydrocinnamic acid, m-amino- Synonym
- 3-Aminobenzenepropanoic acid Synonym
- 3-Aminohydrocinnamic acid Synonym
- 3-(3-Aminophenyl)propionic acid Synonym
- β-(3-Aminophenyl)propionic acid Synonym
- 3-(2-Carboxyethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.192 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SBHFVSXLYOBZKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83 °C | CAS Common Chemistry |
| Name | 3-(3-Aminophenyl)propionic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.286 | RDKit |
| 1.2 | chempirical lib | |
| Molar Refractivity | 46.811200000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 165.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
