Back to Search
3-Fluoro-4-Hydroxybenzaldehyde
CAS: 405-05-0 | C7H5FO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
405-05-0
Molecular Formula:
C7H5FO2
Molecular Weight:
140.113 g/mol
Names and Synonyms:
3-Fluoro-4-Hydroxybenzaldehyde
3-Fluoro-4-hydroxybenzaldehyde
Benzaldehyde, 3-fluoro-4-hydroxy-
2-Fluoro-4-formylphenol
Identifiers:
SMILES:
O=Cc1ccc(O)c(F)c1
InChI:
InChI=1S/C7H5FO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.11 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(O)C(F)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H None | Legacy Database |
| cas-inchi-key | InChIKey=QSBHJTCAPWOIIE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 121.1-122.9 °C None | Legacy Database |
| cas-name | 3-Fluoro-4-hydroxybenzaldehyde None | Legacy Database |
| LogP | 1.3437999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.113 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.02735762 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.4523 | RDKit |
