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Molecule
Benzoic Acid, 3-Amino-5-Fluoro-, Methyl Ester
CAS: 884497-46-5 · C8H8FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 884497-46-5
- Molecular Formula
- C8H8FNO2
- Molecular Mass
- 169.15 g/mol
Identifiers
CAS Registry Number
884497-46-5
SMILES
COC(=O)c1cc(N)cc(F)c1
InChI Key
YKEJVXMOMKWEPV-UHFFFAOYSA-N
InChI
InChI=1S/C8H8FNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3
Names and Synonyms
- Benzoic Acid, 3-Amino-5-Fluoro-, Methyl Ester Systematic Name
- Benzoic acid, 3-amino-5-fluoro-, methyl ester Synonym
- 3-Amino-5-fluorobenzoic acid methyl ester Synonym
- Methyl 3-amino-5-fluorobenzoate 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)C=1C=C(F)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8FNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKEJVXMOMKWEPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-5-fluoro-, methyl ester | 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 | 1.1945000000000001 | RDKit |
| 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
Related molecules
Other compounds with formula C8H8FNO2.
