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Molecule
1-(Difluoromethoxy)-4-Nitrobenzene
CAS: 1544-86-1 · C7H5F2NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1544-86-1
- Molecular Formula
- C7H5F2NO3
- Molecular Mass
- 189.12 g/mol
Identifiers
CAS Registry Number
1544-86-1
SMILES
O=[N+]([O-])c1ccc(OC(F)F)cc1
InChI Key
SVGGBARCOQPYMV-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
Names and Synonyms
- 1-(Difluoromethoxy)-4-Nitrobenzene Synonym
- Benzene, 1-(difluoromethoxy)-4-nitro- Synonym
- Anisole, α,α-difluoro-p-nitro- Synonym
- 1-(Difluoromethoxy)-4-nitrobenzene Synonym
- α,α-Difluoro-p-nitroanisole Synonym
- p-Nitrophenyl difluoromethyl ether Synonym
- Difluoromethyl 4-nitrophenyl ether Synonym
- 1-Difluoromethoxy-4-nitrobenzene Synonym
- 4-(Difluoromethoxy)nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.12 g/mol | CAS Common Chemistry |
| 189.11699999999996 g/mol | RDKit | |
| 189.117 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC(F)F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H | CAS Common Chemistry |
| InChI Key | InChIKey=SVGGBARCOQPYMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30-31 °C | CAS Common Chemistry |
| Name | 1-(Difluoromethoxy)-4-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 2.1962 | RDKit |
| Molar Refractivity | 39.728400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 189.02374946 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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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MW = 189.12 g/mol. Edit any field — others recompute live.
