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(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 Mass:
144.12 g/mol
Names and Synonyms:
(Difluoromethoxy)Benzene
Benzene, (difluoromethoxy)-
Anisole, α,α-difluoro-
(Difluoromethoxy)benzene
Difluoromethyl phenyl ether
Phenyl difluoromethyl ether
α,α-Difluoroanisole
NSC 265871
Identifiers:
SMILES:
FC(F)Oc1ccccc1
InChI:
InChI=1S/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H
Key Properties
Boiling Point
139-140 °C @ Press: 763 Torr
CAS Common Chemistry
Density
1.17 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 | 1.17 g/cm³ | CAS Common Chemistry |
| 1.171 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 139-140 °C @ Press: 763 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)OC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H | CAS Common Chemistry |
| InChI Key | InChIKey=LMVBQQAXGZVBFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (Difluoromethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.2880000000000003 | RDKit |
| Molar Refractivity | 33.074 | RDKit |
