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3,4-Difluoro-2-Methoxybenzoic Acid
CAS: 875664-52-1 | C8H6F2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
875664-52-1
Molecular Formula:
C8H6F2O3
Molecular Mass:
188.13 g/mol
Names and Synonyms:
3,4-Difluoro-2-Methoxybenzoic Acid
Benzoic acid, 3,4-difluoro-2-methoxy-
3,4-Difluoro-2-methoxybenzoic acid
Identifiers:
SMILES:
COc1c(C(=O)O)ccc(F)c1F
InChI:
InChI=1S/C8H6F2O3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.13 g/mol | CAS Common Chemistry |
| 188.12899999999993 g/mol | RDKit | |
| 188.028500492 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(F)C(F)=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BGBIVLWLYHILBQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Difluoro-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.6716 | RDKit |
| Molar Refractivity | 39.86930000000002 | RDKit |
