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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
Names and Synonyms:
3-Cyclopropylmethoxy-4-Difluoromethoxybenzoic Acid
Benzoic acid, 3-(cyclopropylmethoxy)-4-(difluoromethoxy)-
3-(Cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid
3-Cyclopropylmethoxy-4-difluoromethoxybenzoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(OC(F)F)c(OCC2CC2)c1
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)
Key Properties
Melting Point
119-119.5 °C
CAS Common Chemistry
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 | 258.22 g/mol | CAS Common Chemistry |
| 258.2199999999999 g/mol | RDKit | |
| 258.070365304 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 |
| LogP | 2.7750000000000012 | RDKit |
| Molar Refractivity | 58.25230000000003 | RDKit |
