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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 Mass:
140.16 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
Key Properties
Boiling Point
120-121 °C @ Press: 45 Torr
CAS Common Chemistry
Density
1.12 g/cm³
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 | 140.16 g/mol | CAS Common Chemistry |
| 140.15699999999998 g/mol | RDKit | |
| 140.063743128 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1201 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 120-121 °C @ Press: 45 Torr | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1)C(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YESOPGLEIJQAEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-α-methylbenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8789999999999998 | RDKit |
| Molar Refractivity | 37.03380000000001 | RDKit |
