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Molecule
1-(Difluoromethoxy)-4-Methylbenzene
CAS: 1583-83-1 · C8H8F2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1583-83-1
- Molecular Formula
- C8H8F2O
- Molecular Mass
- 158.15 g/mol
Identifiers
CAS Registry Number
1583-83-1
SMILES
Cc1ccc(OC(F)F)cc1
InChI Key
DJDQNISEJVPQCS-UHFFFAOYSA-N
InChI
InChI=1S/C8H8F2O/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5,8H,1H3
Names and Synonyms
- 1-(Difluoromethoxy)-4-Methylbenzene Synonym
- Benzene, 1-(difluoromethoxy)-4-methyl- Synonym
- Anisole, α,α-difluoro-p-methyl- Synonym
- 1-(Difluoromethoxy)-4-methylbenzene Synonym
- Difluoromethyl 4-methylphenyl ether Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.15 g/mol | CAS Common Chemistry |
| 158.14700000000002 g/mol | RDKit | |
| 158.147 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.133 g/cm3 @ 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 |
| 2.5964 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 37.811000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 158.054321316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 158.15 g/mol; density = 1.130 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8F2O.
