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Molecule
3-Fluorobenzyl Alcohol
CAS: 456-47-3 · C7H7FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 456-47-3
- Molecular Formula
- C7H7FO
- Molecular Mass
- 126.13 g/mol
Identifiers
CAS Registry Number
456-47-3
SMILES
OCc1cccc(F)c1
InChI Key
QDHRSLFSDGCJFX-UHFFFAOYSA-N
InChI
InChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Names and Synonyms
- 3-Fluorobenzyl Alcohol Systematic Name
- Benzenemethanol, 3-fluoro- Synonym
- Benzyl alcohol, m-fluoro- Synonym
- 3-Fluorobenzenemethanol Synonym
- m-Fluorobenzyl alcohol Synonym
- 3-Fluorobenzyl alcohol Synonym
- NSC 158273 Synonym
- (3-Fluorophenyl)methanol 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 | 201 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QDHRSLFSDGCJFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 115-119 °C | CAS Common Chemistry |
| Name | 3-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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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
