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3-Fluoro-4-Hydroxy-5-Methoxybenzaldehyde
CAS: 79418-78-3 | C8H7FO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79418-78-3
Molecular Formula:
C8H7FO3
Molecular Mass:
170.14 g/mol
Names and Synonyms:
3-Fluoro-4-Hydroxy-5-Methoxybenzaldehyde
Benzaldehyde, 3-fluoro-4-hydroxy-5-methoxy-
3-Fluoro-4-hydroxy-5-methoxybenzaldehyde
5-Fluorovanillin
5-Fluoro-4-hydroxy-3-methoxybenzaldehyde
3-Fluoro-5-methoxy-4-hydroxybenzaldehyde
Identifiers:
SMILES:
COc1cc(C=O)cc(F)c1O
InChI:
InChI=1S/C8H7FO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.14 g/mol | CAS Common Chemistry |
| 170.13899999999998 g/mol | RDKit | |
| 170.037922304 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(F)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OOGOFUKAJDPHDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-hydroxy-5-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.3523999999999996 | RDKit |
| Molar Refractivity | 40.00430000000002 | RDKit |
