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Molecule
3,5-Difluoro-4-Nitrobenzonitrile
CAS: 1123172-88-2 · C7H2F2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1123172-88-2
- Molecular Formula
- C7H2F2N2O2
- Molecular Mass
- 184.10 g/mol
Identifiers
CAS Registry Number
1123172-88-2
SMILES
N#Cc1cc(F)c([N+](=O)[O-])c(F)c1
InChI Key
NZIZYTSUHGNYMD-UHFFFAOYSA-N
InChI
InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(9)7(5)11(12)13/h1-2H
Names and Synonyms
- 3,5-Difluoro-4-Nitrobenzonitrile Synonym
- Benzonitrile, 3,5-difluoro-4-nitro- Synonym
- 3,5-Difluoro-4-nitrobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.10 g/mol | CAS Common Chemistry |
| 184.101 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(F)=C(C(F)=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H2F2N2O2/c8-5-1-4(3-10)2-6(9)7(5)11(12)13/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=NZIZYTSUHGNYMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Difluoro-4-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| 66.93 Ų | RDKit | |
| LogP | 1.7446799999999998 | RDKit |
| 1.7447 | RDKit | |
| Molar Refractivity | 37.72740000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 184.008433744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 184.10 g/mol. Edit any field — others recompute live.
