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Molecule
Benzoic Acid, 3-Fluoro-, Ethyl Ester
CAS: 451-02-5 · C9H9FO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 451-02-5
- Molecular Formula
- C9H9FO2
- Molecular Mass
- 168.17 g/mol
Identifiers
CAS Registry Number
451-02-5
SMILES
CCOC(=O)c1cccc(F)c1
InChI Key
SMMIKBXLEWTSJD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 3-Fluoro-, Ethyl Ester Systematic Name
- Benzoic acid, 3-fluoro-, ethyl ester Synonym
- Benzoic acid, m-fluoro-, ethyl ester Synonym
- Ethyl 3-fluorobenzoate Synonym
- 3-Fluorobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.17 g/mol | CAS Common Chemistry |
| 168.16699999999997 g/mol | RDKit | |
| 168.167 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1164 g/cm3 @ 40 °C | 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 |
| 1.85 | chempirical lib | |
| Molar Refractivity | 42.356500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 168.058657748 g/mol | RDKit |
| Boiling Point | 94-95 °C @ 16 Torr | CAS Common Chemistry |
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 = 168.17 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9FO2.
