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Molecule
4-Fluoro-N-Methoxy-N-Methylbenzamide
CAS: 116332-54-8 · C9H10FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116332-54-8
- Molecular Formula
- C9H10FNO2
- Molecular Mass
- 183.18 g/mol
Identifiers
CAS Registry Number
116332-54-8
SMILES
CON(C)C(=O)c1ccc(F)cc1
InChI Key
DSUFRPVVBZLHPI-UHFFFAOYSA-N
InChI
InChI=1S/C9H10FNO2/c1-11(13-2)9(12)7-3-5-8(10)6-4-7/h3-6H,1-2H3
Names and Synonyms
- 4-Fluoro-N-Methoxy-N-Methylbenzamide Systematic Name
- Benzamide, 4-fluoro-N-methoxy-N-methyl- Synonym
- 4-Fluoro-N-methoxy-N-methylbenzamide Synonym
- N-Methoxy-N-methyl-4-fluorobenzaldehyde Synonym
- N-Methyl-N-methoxy-4-fluorobenzamide Synonym
- 4-Fluoro-N-methyl-N-methoxybenzamide Synonym
- 4-Fluoro-N-methoxy-N-methylbenzylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.18 g/mol | CAS Common Chemistry |
| 183.18199999999996 g/mol | RDKit | |
| 183.182 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 |
| 29.31 Ų | chempirical lib | |
| LogP | 1.4591 | RDKit |
| 1.49 | chempirical lib | |
| Molar Refractivity | 45.502500000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 183.06955678 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 183.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10FNO2.
