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Molecule
3-Fluoro-5-Methylphenol
CAS: 216976-31-7 · C7H7FO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 216976-31-7
- Molecular Formula
- C7H7FO
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
216976-31-7
SMILES
Cc1cc(O)cc(F)c1
InChI Key
AYMBVFCWNCCREA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3
Names and Synonyms
- 3-Fluoro-5-Methylphenol Synonym
- Phenol, 3-fluoro-5-methyl- Synonym
- 3-Fluoro-5-methylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.13 g/mol | CAS Common Chemistry |
| 126.12999999999998 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(O)C=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c1-5-2-6(8)4-7(9)3-5/h2-4,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AYMBVFCWNCCREA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-5-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.8397199999999998 | RDKit |
| 1.8397 | RDKit | |
| 1.66 | chempirical lib | |
| Molar Refractivity | 32.8018 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 126.048093064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 126.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7FO.
