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Molecule
2,5-Difluoro-4-Methylbenzoic Acid
CAS: 103877-80-1 · C8H6F2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103877-80-1
- Molecular Formula
- C8H6F2O2
- Molecular Mass
- 172.13 g/mol
Identifiers
CAS Registry Number
103877-80-1
SMILES
Cc1cc(F)c(C(=O)O)cc1F
InChI Key
PWWMQUUDAAWEBK-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12)
Names and Synonyms
- 2,5-Difluoro-4-Methylbenzoic Acid Synonym
- Benzoic acid, 2,5-difluoro-4-methyl- Synonym
- 2,5-Difluoro-4-methylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.13 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(F)=C(C=C1F)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O2/c1-4-2-7(10)5(8(11)12)3-6(4)9/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PWWMQUUDAAWEBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Difluoro-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.97142 | RDKit |
| 1.9714 | RDKit | |
| Molar Refractivity | 38.05430000000001 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
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 = 172.13 g/mol. Edit any field — others recompute live.
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