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1-(Difluoromethoxy)-4-Methylbenzene
CAS: 1583-83-1 | C8H8F2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1583-83-1
Molecular Formula:
C8H8F2O
Molecular Mass:
158.15 g/mol
Names and Synonyms:
1-(Difluoromethoxy)-4-Methylbenzene
Benzene, 1-(difluoromethoxy)-4-methyl-
Anisole, α,α-difluoro-p-methyl-
1-(Difluoromethoxy)-4-methylbenzene
Difluoromethyl 4-methylphenyl ether
Identifiers:
SMILES:
Cc1ccc(OC(F)F)cc1
InChI:
InChI=1S/C8H8F2O/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5,8H,1H3
Key Properties
Boiling Point
165-167 °C
CAS Common Chemistry
Melting Point
165-167 °C
CAS Common Chemistry
Density
1.13 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 | 158.15 g/mol | CAS Common Chemistry |
| 158.14700000000002 g/mol | RDKit | |
| 158.054321316 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.133 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165-167 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)OC1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8F2O/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DJDQNISEJVPQCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165-167 °C | CAS Common Chemistry |
| Name | 1-(Difluoromethoxy)-4-methylbenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.59642 | RDKit |
| Molar Refractivity | 37.811000000000014 | RDKit |
