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Molecule
Α-Amino-3-Fluorobenzeneacetic Acid
CAS: 7292-74-2 · C8H8FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7292-74-2
- Molecular Formula
- C8H8FNO2
- Molecular Mass
- 169.15 g/mol
Identifiers
CAS Registry Number
7292-74-2
SMILES
NC(C(=O)O)c1cccc(F)c1
InChI Key
LVYBCZIDQKJNFP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)
Names and Synonyms
- Α-Amino-3-Fluorobenzeneacetic Acid Synonym
- Benzeneacetic acid, α-amino-3-fluoro- Synonym
- Glycine, 2-(m-fluorophenyl)-, DL- Synonym
- Benzeneacetic acid, α-amino-3-fluoro-, (±)- Synonym
- α-Amino-3-fluorobenzeneacetic acid Synonym
- DL-α-Amino-3-fluorophenylacetic acid Synonym
- 3-Fluorophenylglycine Synonym
- NSC 101465 Synonym
- DL-3-Fluorophenylglycine Synonym
- Amino(3-fluorophenyl)acetic acid Synonym
- 2-Amino-2-(3-fluorophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.15 g/mol | CAS Common Chemistry |
| 169.15499999999997 g/mol | RDKit | |
| 169.155 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8FNO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LVYBCZIDQKJNFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 250 °C | CAS Common Chemistry |
| Name | α-Amino-3-fluorobenzeneacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 0.9100999999999999 | RDKit |
| 0.9101 | RDKit | |
| Molar Refractivity | 40.96420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 169.053906716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 169.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8FNO2.
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Benzoic acid, 3-amino-2-fluoro-, methyl ester
CAS 1195768-18-3
4-Fluorophenylglycine
CAS 7292-73-1
Benzoic acid, 3-amino-5-fluoro-, methyl ester
CAS 884497-46-5
