Back to Search
(Difluoromethoxy)Benzene
CAS: 458-92-4 | C7H6F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
458-92-4
Molecular Formula:
C7H6F2O
Molecular Weight:
144.11999999999998 g/mol
Names and Synonyms:
(Difluoromethoxy)Benzene
NSC 265871
α,α-Difluoroanisole
Phenyl difluoromethyl ether
Difluoromethyl phenyl ether
(Difluoromethoxy)benzene
Anisole, α,α-difluoro-
Benzene, (difluoromethoxy)-
Identifiers:
SMILES:
FC(F)Oc1ccccc1
InChI:
InChI=1S/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 144.11999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 144.038671252 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2880000000000003 | RDKit |
| molecular_mass | 144.12 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 139-140 °C @ Press: 763 Torr None | Legacy Database |
| cas-canonical-smile | FC(F)OC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.171 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H None | Legacy Database |
| cas-inchi-key | InChIKey=LMVBQQAXGZVBFH-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (Difluoromethoxy)benzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.074 | RDKit |
