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Molecule
Benzoic Acid, 3,4-Difluoro-, Methyl Ester
CAS: 369-25-5 · C8H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 369-25-5
- Molecular Formula
- C8H6F2O2
- Molecular Mass
- 172.13 g/mol
Identifiers
CAS Registry Number
369-25-5
SMILES
COC(=O)c1ccc(F)c(F)c1
InChI Key
DWRVHDWKWKFSAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
Names and Synonyms
- Benzoic Acid, 3,4-Difluoro-, Methyl Ester Systematic Name
- Benzoic acid, 3,4-difluoro-, methyl ester Synonym
- Methyl 3,4-difluorobenzoate Synonym
- 3,4-Difluorobenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.13 g/mol | CAS Common Chemistry |
| 172.12999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWRVHDWKWKFSAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoic acid, 3,4-difluoro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7513999999999998 | RDKit |
| 1.7514 | RDKit | |
| 1.75 | chempirical lib | |
| Molar Refractivity | 37.69750000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 172.033585872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 172.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F2O2.
