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Molecule
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
Identifiers
CAS Registry Number
402-63-1
SMILES
CC(O)c1cccc(F)c1
InChI Key
YESOPGLEIJQAEF-UHFFFAOYSA-N
InChI
InChI=1S/C8H9FO/c1-6(10)7-3-2-4-8(9)5-7/h2-6,10H,1H3
Names and Synonyms
- 3-Fluoro-Α-Methylbenzenemethanol Synonym
- Benzenemethanol, 3-fluoro-α-methyl- Synonym
- Benzyl alcohol, m-fluoro-α-methyl- Synonym
- 3-Fluoro-α-methylbenzenemethanol Synonym
- 1-(3-Fluorophenyl)ethanol Synonym
- NSC 2996 Synonym
- (±)-1-(m-Fluorophenyl)ethanol Synonym
- 1-(3-Fluorophenyl)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.16 g/mol | CAS Common Chemistry |
| 140.15699999999998 g/mol | RDKit | |
| 140.157 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1201 g/cm3 @ 20 °C | 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 |
| 1.879 | RDKit | |
| 2.05 | chempirical lib | |
| Molar Refractivity | 37.03380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 140.063743128 g/mol | RDKit |
| Boiling Point | 120-121 °C @ 45 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 140.16 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9FO.
