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Molecule
6-(Dimethylamino)-2-Fluoro-3-Formylbenzonitrile
CAS: 148901-53-5 · C10H9FN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148901-53-5
- Molecular Formula
- C10H9FN2O
- Molecular Mass
- 192.19 g/mol
Identifiers
CAS Registry Number
148901-53-5
SMILES
CN(C)c1ccc(C=O)c(F)c1C#N
InChI Key
ZGQREXNGDAXSQI-UHFFFAOYSA-N
InChI
InChI=1S/C10H9FN2O/c1-13(2)9-4-3-7(6-14)10(11)8(9)5-12/h3-4,6H,1-2H3
Names and Synonyms
- 6-(Dimethylamino)-2-Fluoro-3-Formylbenzonitrile Systematic Name
- Benzonitrile, 6-(dimethylamino)-2-fluoro-3-formyl- Synonym
- 6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile Synonym
- 3-Cyano-4-dimethylamino-2-fluorobenzaldehyde Synonym
- 6-Dimethylamino-2-fluoro-3-formylbenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.19 g/mol | CAS Common Chemistry |
| 192.19299999999996 g/mol | RDKit | |
| 192.193 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(F)C(C=O)=CC=C1N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H9FN2O/c1-13(2)9-4-3-7(6-14)10(11)8(9)5-12/h3-4,6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZGQREXNGDAXSQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 1.57588 | RDKit |
| 1.5759 | RDKit | |
| Molar Refractivity | 50.82950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 192.069891128 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 192.19 g/mol. Edit any field — others recompute live.
