Back to Search
2,4-Difluoroanisole
CAS: 452-10-8 | C7H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
452-10-8
Molecular Formula:
C7H6F2O
Molecular Mass:
144.12 g/mol
Names and Synonyms:
2,4-Difluoroanisole
2,4-Difluoroanisol
1,3-Difluoro-4-methoxybenzene
Benzene, 2,4-difluoro-1-methoxy-
Anisole, 2,4-difluoro-
2,4-Difluoro-1-methoxybenzene
2,4-Difluoroanisole
Identifiers:
SMILES:
COc1ccc(F)cc1F
InChI:
InChI=1S/C7H6F2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
Key Properties
Boiling Point
52 °C
CAS Common Chemistry
Density
1.25 g/cm³
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 | 144.12 g/mol | CAS Common Chemistry |
| 144.11999999999998 g/mol | RDKit | |
| 144.038671252 g/mol | RDKit | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.2522 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 52 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRMJLJFDPNJIQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Difluoroanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.9734 | RDKit |
| Molar Refractivity | 32.91 | RDKit |
