Back to Search
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
Names and Synonyms:
3-Fluorobenzyl Alcohol
Benzenemethanol, 3-fluoro-
Benzyl alcohol, m-fluoro-
3-Fluorobenzenemethanol
m-Fluorobenzyl alcohol
3-Fluorobenzyl alcohol
NSC 158273
(3-Fluorophenyl)methanol
Identifiers:
SMILES:
OCc1cccc(F)c1
InChI:
InChI=1S/C7H7FO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
Key Properties
Boiling Point
201 °C
CAS Common Chemistry
Melting Point
115-119 °C
CAS Common Chemistry
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 | 126.13 g/mol | CAS Common Chemistry |
| 126.12999999999998 g/mol | RDKit | |
| 126.048093064 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 | RDKit |
