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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
Names and Synonyms:
1-(Difluoromethoxy)-4-Nitrobenzene
Benzene, 1-(difluoromethoxy)-4-nitro-
Anisole, α,α-difluoro-p-nitro-
1-(Difluoromethoxy)-4-nitrobenzene
α,α-Difluoro-p-nitroanisole
p-Nitrophenyl difluoromethyl ether
Difluoromethyl 4-nitrophenyl ether
1-Difluoromethoxy-4-nitrobenzene
4-(Difluoromethoxy)nitrobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(OC(F)F)cc1
InChI:
InChI=1S/C7H5F2NO3/c8-7(9)13-6-3-1-5(2-4-6)10(11)12/h1-4,7H
Key Properties
Melting Point
30-31 °C
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 |
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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 | 189.12 g/mol | CAS Common Chemistry |
| 189.11699999999996 g/mol | RDKit | |
| 189.02374946 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 |
| LogP | 2.1962 | RDKit |
| Molar Refractivity | 39.728400000000015 | RDKit |
