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4-Fluoro-N-Methoxy-N-Methylbenzamide
CAS: 116332-54-8 | C9H10FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
116332-54-8
Molecular Formula:
C9H10FNO2
Molecular Mass:
183.18 g/mol
Names and Synonyms:
4-Fluoro-N-Methoxy-N-Methylbenzamide
Benzamide, 4-fluoro-N-methoxy-N-methyl-
4-Fluoro-N-methoxy-N-methylbenzamide
N-Methoxy-N-methyl-4-fluorobenzaldehyde
N-Methyl-N-methoxy-4-fluorobenzamide
4-Fluoro-N-methyl-N-methoxybenzamide
4-Fluoro-N-methoxy-N-methylbenzylamide
Identifiers:
SMILES:
CON(C)C(=O)c1ccc(F)cc1
InChI:
InChI=1S/C9H10FNO2/c1-11(13-2)9(12)7-3-5-8(10)6-4-7/h3-6H,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 | 183.18 g/mol | CAS Common Chemistry |
| 183.18199999999996 g/mol | RDKit | |
| 183.06955678 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(F)C=C1)N(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10FNO2/c1-11(13-2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DSUFRPVVBZLHPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-N-methoxy-N-methylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.54 Ų | RDKit |
| LogP | 1.4591 | RDKit |
| Molar Refractivity | 45.502500000000026 | RDKit |
