Back to Search
Molecule
1,4-Benzenedicarboxylic Acid, 2-Fluoro-, 1,4-Dimethyl Ester
CAS: 5292-47-7 · C10H9FO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5292-47-7
- Molecular Formula
- C10H9FO4
- Molecular Mass
- 212.18 g/mol
Identifiers
CAS Registry Number
5292-47-7
SMILES
COC(=O)c1ccc(C(=O)OC)c(F)c1
InChI Key
NCRFSIQSCLJDIC-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3
Names and Synonyms
- 1,4-Benzenedicarboxylic Acid, 2-Fluoro-, 1,4-Dimethyl Ester Synonym
- 1,4-Benzenedicarboxylic acid, 2-fluoro-, 1,4-dimethyl ester Synonym
- Terephthalic acid, fluoro-, dimethyl ester Synonym
- 1,4-Benzenedicarboxylic acid, 2-fluoro-, dimethyl ester Synonym
- Dimethyl 2-fluoroterephthalate Synonym
- 1,4-Dimethyl 2-fluorobenzene-1,4-dicarboxylate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.18 g/mol | CAS Common Chemistry |
| 212.17599999999996 g/mol | RDKit | |
| 212.176 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(C(=O)OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FO4/c1-14-9(12)6-3-4-7(8(11)5-6)10(13)15-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NCRFSIQSCLJDIC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 82-83 °C | CAS Common Chemistry |
| Name | 1,4-Benzenedicarboxylic acid, 2-fluoro-, 1,4-dimethyl ester | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.60000000000001 Ų | RDKit |
| 52.6 Ų | RDKit | |
| LogP | 1.3989 | RDKit |
| 1.36 | chempirical lib | |
| Molar Refractivity | 49.079000000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 212.048486988 g/mol | RDKit |
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
Convert
Quick conversion
MW = 212.18 g/mol. Edit any field — others recompute live.
