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Molecule
Benzoic Acid, 3,4-Difluoro-, Ethyl Ester
CAS: 144267-96-9 · C9H8F2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144267-96-9
- Molecular Formula
- C9H8F2O2
- Molecular Mass
- 186.16 g/mol
Identifiers
CAS Registry Number
144267-96-9
SMILES
CCOC(=O)c1ccc(F)c(F)c1
InChI Key
NKIWNSXGZXESSM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3
Names and Synonyms
- Benzoic Acid, 3,4-Difluoro-, Ethyl Ester Systematic Name
- Benzoic acid, 3,4-difluoro-, ethyl ester Synonym
- Ethyl 3,4-difluorobenzoate Synonym
- 3,4-Difluorobenzoic acid ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.16 g/mol | CAS Common Chemistry |
| 186.15699999999995 g/mol | RDKit | |
| 186.157 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC)C1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8F2O2/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKIWNSXGZXESSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,4-difluoro-, ethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.1414999999999997 | RDKit |
| 2.1415 | RDKit | |
| 2.14 | chempirical lib | |
| Molar Refractivity | 42.314500000000024 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 186.049235936 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 186.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8F2O2.
