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Molecule
2-Fluoro-4-Formylbenzonitrile
CAS: 101048-76-4 · C8H4FNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101048-76-4
- Molecular Formula
- C8H4FNO
- Molecular Mass
- 149.12 g/mol
Identifiers
CAS Registry Number
101048-76-4
SMILES
N#Cc1ccc(C=O)cc1F
InChI Key
MYUPCEIJNBAAFL-UHFFFAOYSA-N
InChI
InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H
Names and Synonyms
- 2-Fluoro-4-Formylbenzonitrile Synonym
- Benzonitrile, 2-fluoro-4-formyl- Synonym
- 2-Fluoro-4-formylbenzonitrile Synonym
- 3-Fluoro-4-cyanobenzaldehyde Synonym
- 4-Cyano-3-fluorobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.12 g/mol | CAS Common Chemistry |
| 149.12399999999997 g/mol | RDKit | |
| 149.124 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=O)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H4FNO/c9-8-3-6(5-11)1-2-7(8)4-10/h1-3,5H | CAS Common Chemistry |
| InChI Key | InChIKey=MYUPCEIJNBAAFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 87-88 °C | CAS Common Chemistry |
| Name | 2-Fluoro-4-formylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.5098799999999999 | RDKit |
| 1.5099 | RDKit | |
| Molar Refractivity | 36.50250000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 149.027691968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 149.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4FNO.
