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Molecule
3-Fluoro-4-Methylbenzaldehyde
CAS: 177756-62-6 · C8H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 177756-62-6
- Molecular Formula
- C8H7FO
- Molecular Mass
- 138.14 g/mol
Identifiers
CAS Registry Number
177756-62-6
SMILES
Cc1ccc(C=O)cc1F
InChI Key
UFPBMVRONDLOGK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3
Names and Synonyms
- 3-Fluoro-4-Methylbenzaldehyde Synonym
- Benzaldehyde, 3-fluoro-4-methyl- Synonym
- 3-Fluoro-4-methylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.14 g/mol | CAS Common Chemistry |
| 138.141 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C(F)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7FO/c1-6-2-3-7(5-10)4-8(6)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFPBMVRONDLOGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-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 | 1.94662 | RDKit |
| 1.9466 | RDKit | |
| Molar Refractivity | 36.52450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 138.048093064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 138.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7FO.
