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6-(Dimethylamino)-2-Fluoro-3-Formylbenzonitrile
CAS: 148901-53-5 | C10H9FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148901-53-5
Molecular Formula:
C10H9FN2O
Molecular Mass:
192.19 g/mol
Names and Synonyms:
6-(Dimethylamino)-2-Fluoro-3-Formylbenzonitrile
Benzonitrile, 6-(dimethylamino)-2-fluoro-3-formyl-
6-(Dimethylamino)-2-fluoro-3-formylbenzonitrile
3-Cyano-4-dimethylamino-2-fluorobenzaldehyde
6-Dimethylamino-2-fluoro-3-formylbenzonitrile
Identifiers:
SMILES:
CN(C)c1ccc(C=O)c(F)c1C#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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.19 g/mol | CAS Common Chemistry |
| 192.19299999999996 g/mol | RDKit | |
| 192.069891128 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 |
| Molar Refractivity | 50.82950000000002 | RDKit |
