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Molecule
(Difluoromethoxy)Benzene
CAS: 458-92-4 · C7H6F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 458-92-4
- Molecular Formula
- C7H6F2O
- Molecular Mass
- 144.12 g/mol
Identifiers
CAS Registry Number
458-92-4
SMILES
FC(F)Oc1ccccc1
InChI Key
LMVBQQAXGZVBFH-UHFFFAOYSA-N
InChI
InChI=1S/C7H6F2O/c8-7(9)10-6-4-2-1-3-5-6/h1-5,7H
Names and Synonyms
- (Difluoromethoxy)Benzene Common Name
- Benzene, (difluoromethoxy)- Synonym
- Anisole, α,α-difluoro- Synonym
- (Difluoromethoxy)benzene Synonym
- Difluoromethyl phenyl ether Synonym
- Phenyl difluoromethyl ether Synonym
- α,α-Difluoroanisole Synonym
- NSC 265871 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.12 g/mol | CAS Common Chemistry |
| 144.11999999999998 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.171 g/cm3 @ 20 °C | 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 |
| 2.288 | RDKit | |
| Molar Refractivity | 33.074 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 144.038671252 g/mol | RDKit |
| Boiling Point | 139-140 °C @ 763 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 144.12 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6F2O.
