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3-Fluoro-Α-Methylbenzenemethanol
CAS: 402-63-1 | C8H9FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-63-1
Molecular Formula:
C8H9FO
Molecular Weight:
140.15699999999998 g/mol
Names and Synonyms:
3-Fluoro-Α-Methylbenzenemethanol
Benzenemethanol, 3-fluoro-α-methyl-
Benzyl alcohol, m-fluoro-α-methyl-
3-Fluoro-α-methylbenzenemethanol
1-(3-Fluorophenyl)ethanol
NSC 2996
(±)-1-(m-Fluorophenyl)ethanol
1-(3-Fluorophenyl)ethan-1-ol
Identifiers:
SMILES:
CC(O)c1cccc(F)c1
InChI:
InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.16 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| cas-boiling-point | 120-121 °C @ Press: 45 Torr None | Legacy Database |
| cas-canonical-smile | FC1=CC=CC(=C1)C(O)C None | Legacy Database |
| cas-density | 1.1201 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YESOPGLEIJQAEF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluoro-α-methylbenzenemethanol None | Legacy Database |
| LogP | 1.8789999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.15699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.063743128 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.03380000000001 | RDKit |
