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2-Fluoro-4-Methoxybenzaldehyde
CAS: 331-64-6 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
331-64-6
Molecular Formula:
C8H7FO2
Molecular Weight:
154.14 g/mol
Names and Synonyms:
2-Fluoro-4-Methoxybenzaldehyde
4-Methoxy-2-fluorobenzaldehyde
2-Fluoro-4-methoxybenzaldehyde
p-Anisaldehyde, 2-fluoro-
Benzaldehyde, 2-fluoro-4-methoxy-
Identifiers:
SMILES:
COc1ccc(C=O)c(F)c1
InChI:
InChI=1S/C8H7FO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.14 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(OC)C=C1F | Legacy Database | |
| cas-inchi | InChI=1S/C8H7FO2/c1-11-7-3-2-6(5-10)8(9)4-7/h2-5H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=UNWQNFJBBWXFBG-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 47 °C | Legacy Database | |
| cas-name | 2-Fluoro-4-methoxybenzaldehyde | Legacy Database | |
| LogP | 1.6468 | RDKit | |
| Molecular | Molecular Weight | 154.14 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.043007684 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Molar | Molar Refractivity | 38.33950000000001 | RDKit |
