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Molecule
Β-Amino-3-Fluorobenzenepropanoic Acid
CAS: 117391-51-2 · C9H10FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 117391-51-2
- Molecular Formula
- C9H10FNO2
- Molecular Mass
- 183.18 g/mol
Identifiers
CAS Registry Number
117391-51-2
SMILES
NC(CC(=O)O)c1cccc(F)c1
InChI Key
GZNJUJNKZBHINS-UHFFFAOYSA-N
InChI
InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)
Names and Synonyms
- Β-Amino-3-Fluorobenzenepropanoic Acid Common Name
- Benzenepropanoic acid, β-amino-3-fluoro- Synonym
- β-Amino-3-fluorobenzenepropanoic acid Synonym
- 3-Amino-3-(3-fluorophenyl)propionic acid Synonym
- 3-Amino-3-(3-fluorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.18 g/mol | CAS Common Chemistry |
| 183.18199999999996 g/mol | RDKit | |
| 183.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC(N)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GZNJUJNKZBHINS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237-239 °C @ Solvent: Water, Acetone | CAS Common Chemistry |
| Name | β-Amino-3-fluorobenzenepropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.3002 | RDKit |
| Molar Refractivity | 45.58120000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.06955678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 183.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10FNO2.
