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Molecule
4-Fluorobenzyl Alcohol
CAS: 459-56-3 · C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 459-56-3
- Molecular Formula
- C7H7FO
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
459-56-3
SMILES
OCc1ccc(F)cc1
InChI Key
GEZMEIHVFSWOCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
Names and Synonyms
- 4-Fluorobenzyl Alcohol Systematic Name
- Benzenemethanol, 4-fluoro- Synonym
- Benzyl alcohol, p-fluoro- Synonym
- 4-Fluorobenzenemethanol Synonym
- p-Fluorobenzyl alcohol Synonym
- 4-Fluorobenzyl alcohol Synonym
- (4-Fluorophenyl)methanol Synonym
- NSC 63347 Synonym
- p-Fluorophenylmethanol 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 | |
| Boiling Point | 210 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=C(C=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GEZMEIHVFSWOCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 23 °C | CAS Common Chemistry |
| Name | 4-Fluorobenzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.318 | RDKit |
| Molar Refractivity | 32.322799999999994 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
