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Molecule
3-Cyclopropylmethoxy-4-Difluoromethoxybenzoic Acid
CAS: 162401-62-9 · C12H12F2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 162401-62-9
- Molecular Formula
- C12H12F2O4
- Molecular Mass
- 258.22 g/mol
Identifiers
CAS Registry Number
162401-62-9
SMILES
O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1
InChI Key
IGFDIFLMMLWKKY-UHFFFAOYSA-N
InChI
InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)
Names and Synonyms
- 3-Cyclopropylmethoxy-4-Difluoromethoxybenzoic Acid Synonym
- Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)- Synonym
- 3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid Synonym
- 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 258.22 g/mol | CAS Common Chemistry |
| 258.2199999999999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(OC(F)F)C(OCC2CC2)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=IGFDIFLMMLWKKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-119.5 °C | CAS Common Chemistry |
| Name | 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.7750000000000012 | RDKit |
| 2.775 | RDKit | |
| Molar Refractivity | 58.25230000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 258.070365304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 258.22 g/mol. Edit any field — others recompute live.
