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Benzoic Acid, 3-Fluoro-, Ethyl Ester
CAS: 451-02-5 | C9H9FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
451-02-5
Molecular Formula:
C9H9FO2
Molecular Mass:
168.17 g/mol
Names and Synonyms:
Benzoic Acid, 3-Fluoro-, Ethyl Ester
Benzoic acid, 3-fluoro-, ethyl ester
Benzoic acid, m-fluoro-, ethyl ester
Ethyl 3-fluorobenzoate
3-Fluorobenzoic acid ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1cccc(F)c1
InChI:
InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
Key Properties
Boiling Point
94-95 °C @ Press: 16 Torr
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.17 g/mol | CAS Common Chemistry |
| 168.16699999999997 g/mol | RDKit | |
| 168.058657748 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1164 g/cm3 @ Temp: 40 °C | CAS Common Chemistry | |
| Boiling Point | 94-95 °C @ Press: 16 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMMIKBXLEWTSJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3-fluoro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.0024 | RDKit |
| Molar Refractivity | 42.356500000000025 | RDKit |
