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Benzoic Acid, 2-Fluoro-, Methyl Ester
CAS: 394-35-4 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
394-35-4
Molecular Formula:
C8H7FO2
Molecular Weight:
154.13999999999996 g/mol
Names and Synonyms:
Benzoic Acid, 2-Fluoro-, Methyl Ester
Benzoic acid, 2-fluoro-, methyl ester
Benzoic acid, o-fluoro-, methyl ester
Methyl 2-fluorobenzoate
Methyl o-fluorobenzoate
2-Fluorobenzoic acid methyl ester
NSC 96624
Identifiers:
SMILES:
COC(=O)c1ccccc1F
InChI:
InChI=1S/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.13999999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.043007684 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Physical Properties | LogP | 1.6122999999999998 | RDKit |
| molecular_mass | 154.14 g/mol | Legacy Database | |
| cas-boiling-point | 207 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC)C=1C=CC=CC1F | Legacy Database | |
| cas-inchi | InChI=1S/C8H7FO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QAFJIJWLEBLXHH-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | -20 °C | Legacy Database | |
| cas-name | Benzoic acid, 2-fluoro-, methyl ester | Legacy Database | |
| Molar | Molar Refractivity | 37.739500000000014 | RDKit |
