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Molecule
4-(Difluoromethoxy)Benzoic Acid
CAS: 4837-20-1 · C8H6F2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4837-20-1
- Molecular Formula
- C8H6F2O3
- Molecular Mass
- 188.13 g/mol
Identifiers
CAS Registry Number
4837-20-1
SMILES
O=C(O)c1ccc(OC(F)F)cc1
InChI Key
BSNNYLYELGBSBA-UHFFFAOYSA-N
InChI
InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12)
Names and Synonyms
- 4-(Difluoromethoxy)Benzoic Acid Synonym
- Benzoic acid, 4-(difluoromethoxy)- Synonym
- p-Anisic acid, α,α-difluoro- Synonym
- 4-(Difluoromethoxy)benzoic acid Synonym
- 4-Difluoromethoxybenzoic acid Synonym
- α,α-Difluoro-p-anisic acid Synonym
- p-(Difluoromethoxy)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.13 g/mol | CAS Common Chemistry |
| 188.12899999999996 g/mol | RDKit | |
| 188.129 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6F2O3/c9-8(10)13-6-3-1-5(2-4-6)7(11)12/h1-4,8H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BSNNYLYELGBSBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-171 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 4-(Difluoromethoxy)benzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.9862 | RDKit |
| Molar Refractivity | 40.03330000000001 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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3
2
1
0 ppm
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200 ppm
180
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40
20
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| 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.
