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Molecule
Methyl 2-Amino-5-Fluorobenzoate
CAS: 319-24-4 · C8H8FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 319-24-4
- Molecular Formula
- C8H8FNO2
- Molecular Mass
- 169.15 g/mol
Identifiers
CAS Registry Number
319-24-4
SMILES
COC(=O)c1cc(F)ccc1N
InChI Key
PUDDYSBKCDKATP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
Names and Synonyms
- Methyl 2-Amino-5-Fluorobenzoate Common Name
- Benzoic acid, 2-amino-5-fluoro-, methyl ester Synonym
- Anthranilic acid, 5-fluoro-, methyl ester Synonym
- Methyl 5-fluoroanthranilate Synonym
- Methyl 2-amino-5-fluorobenzoate Synonym
- 2-Amino-5-fluorobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.15 g/mol | CAS Common Chemistry |
| 169.155 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC(F)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8FNO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PUDDYSBKCDKATP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-amino-5-fluorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.1945 | RDKit |
| 1.1 | chempirical lib | |
| Molar Refractivity | 42.15190000000001 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
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 = 169.15 g/mol. Edit any field — others recompute live.
Related
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4-Fluorophenylglycine
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Benzoic acid, 3-amino-5-fluoro-, methyl ester
CAS 884497-46-5
