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Molecule
3,4-Difluoro-2-Methoxybenzoic Acid
CAS: 875664-52-1 · C8H6F2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 875664-52-1
- Molecular Formula
- C8H6F2O3
- Molecular Mass
- 188.13 g/mol
Identifiers
CAS Registry Number
875664-52-1
SMILES
COc1c(C(=O)O)ccc(F)c1F
InChI Key
BGBIVLWLYHILBQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c1-13-7-4(8(11)12)2-3-5(9)6(7)10/h2-3H,1H3,(H,11,12)
Names and Synonyms
- 3,4-Difluoro-2-Methoxybenzoic Acid Systematic Name
- Benzoic acid, 3,4-difluoro-2-methoxy- Synonym
- 3,4-Difluoro-2-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.13 g/mol | CAS Common Chemistry |
| 188.12899999999993 g/mol | RDKit | |
| 188.129 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 188.028500492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 188.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6F2O3.
