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4-Fluoro-3-Methoxybenzaldehyde
CAS: 128495-46-5 | C8H7FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
128495-46-5
Molecular Formula:
C8H7FO2
Molecular Mass:
154.14 g/mol
Names and Synonyms:
4-Fluoro-3-Methoxybenzaldehyde
4-Fluoro-m-anisaldehyde
4-Fluoro-3-methoxybenzaldehyde
Benzaldehyde, 4-fluoro-3-methoxy-
3-Methoxy-4-fluorobenzaldehyde
4-Fluoro-5-methoxybenzaldehyde
Identifiers:
SMILES:
COc1cc(C=O)ccc1F
InChI:
InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
Key Properties
Boiling Point
93 °C @ Press: 4.5 Torr
CAS Common Chemistry
Melting Point
29-30 °C
CAS Common Chemistry
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 | 154.14 g/mol | CAS Common Chemistry |
| 154.13999999999996 g/mol | RDKit | |
| 154.043007684 g/mol | RDKit | |
| Boiling Point | 93 °C @ Press: 4.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(F)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NALVGTOMKSKFFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 4-Fluoro-3-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6468 | RDKit |
| Molar Refractivity | 38.339500000000015 | RDKit |
