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Molecule
3-Fluoro-2-Nitrobenzonitrile
CAS: 1000339-52-5 · C7H3FN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1000339-52-5
- Molecular Formula
- C7H3FN2O2
- Molecular Mass
- 166.11 g/mol
Identifiers
CAS Registry Number
1000339-52-5
SMILES
N#Cc1cccc(F)c1[N+](=O)[O-]
InChI Key
QKPJBJJXAQKHSR-UHFFFAOYSA-N
InChI
InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H
Names and Synonyms
- 3-Fluoro-2-Nitrobenzonitrile Systematic Name
- Benzonitrile, 3-fluoro-2-nitro- Synonym
- 3-Fluoro-2-nitrobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.11 g/mol | CAS Common Chemistry |
| 166.11099999999996 g/mol | RDKit | |
| 166.111 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=C(F)C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3FN2O2/c8-6-3-1-2-5(4-9)7(6)10(11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QKPJBJJXAQKHSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-2-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.60558 | RDKit |
| 1.6056 | RDKit | |
| Molar Refractivity | 37.76940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.017855556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 166.11 g/mol. Edit any field — others recompute live.
