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Molecule
4-Fluoro-3-Methylbenzonitrile
CAS: 185147-08-4 · C8H6FN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 185147-08-4
- Molecular Formula
- C8H6FN
- Molecular Mass
- 135.14 g/mol
Identifiers
CAS Registry Number
185147-08-4
SMILES
Cc1cc(C#N)ccc1F
InChI Key
ZMEAHKIIWJDJFT-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3
Names and Synonyms
- 4-Fluoro-3-Methylbenzonitrile Systematic Name
- Benzonitrile, 4-fluoro-3-methyl- Synonym
- 4-Fluoro-3-methylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.14 g/mol | CAS Common Chemistry |
| 135.141 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(F)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FN/c1-6-4-7(5-10)2-3-8(6)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMEAHKIIWJDJFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-3-methylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.0058 | RDKit |
| Molar Refractivity | 35.85200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 135.048427412 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 135.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FN.
