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3-Fluorobenzaldehyde
CAS: 456-48-4 | C7H5FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
456-48-4
Molecular Formula:
C7H5FO
Molecular Mass:
124.11 g/mol
Names and Synonyms:
3-Fluorobenzaldehyde
Benzaldehyde, 3-fluoro-
Benzaldehyde, m-fluoro-
3-Fluorobenzaldehyde
m-Fluorobenzaldehyde
3-Fluorobenzenecarboxaldehyde
NSC 66830
3-Fluorophenylcarboxaldehyde
Identifiers:
SMILES:
O=Cc1cccc(F)c1
InChI:
InChI=1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H
Key Properties
Boiling Point
173 °C
CAS Common Chemistry
Melting Point
150-151 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.72 g/cm³
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 | 124.11 g/mol | CAS Common Chemistry |
| 124.11399999999998 g/mol | RDKit | |
| 124.032443 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.7156 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | O=CC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FO/c8-7-3-1-2-6(4-7)5-9/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=PIKNVEVCWAAOMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 150-151 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 3-Fluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 1.6381999999999999 | RDKit |
| Molar Refractivity | 31.787499999999994 | RDKit |
