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3-Fluoro-5-Methylbenzaldehyde
CAS: 189628-39-5 | C8H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
189628-39-5
Molecular Formula:
C8H7FO
Molecular Mass:
138.14 g/mol
Names and Synonyms:
3-Fluoro-5-Methylbenzaldehyde
Benzaldehyde, 3-fluoro-5-methyl-
3-Fluoro-5-methylbenzaldehyde
Identifiers:
SMILES:
Cc1cc(F)cc(C=O)c1
InChI:
InChI=1S/C8H7FO/c1-6-2-7(5-10)4-8(9)3-6/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.141 g/mol | RDKit | |
| 138.048093064 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(F)=CC(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c1-6-2-7(5-10)4-8(9)3-6/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXPITUUQKCGWNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-methylbenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.9466199999999998 | RDKit |
| Molar Refractivity | 36.52450000000001 | RDKit |
