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Molecule
3-Fluoro-O-Xylene
CAS: 443-82-3 · C8H9F
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 443-82-3
- Molecular Formula
- C8H9F
- Molecular Mass
- 124.16 g/mol
Identifiers
CAS Registry Number
443-82-3
SMILES
Cc1cccc(F)c1C
InChI Key
AWLDSXJCQWTJPC-UHFFFAOYSA-N
InChI
InChI=1S/C8H9F/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
Names and Synonyms
- 3-Fluoro-O-Xylene Systematic Name
- Benzene, 1-fluoro-2,3-dimethyl- Synonym
- o-Xylene, 3-fluoro- Synonym
- 1-Fluoro-2,3-dimethylbenzene Synonym
- 3-Fluoro-1,2-xylene Synonym
- 3-Fluoro-o-xylene Synonym
- 6-Methyl-2-fluorotoluene Synonym
- 3-Fluoro-1,2-dimethylbenzene Synonym
- 2,3-Dimethylfluorobenzene Synonym
- NSC 76081 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.16 g/mol | CAS Common Chemistry |
| 124.158 g/mol | RDKit | |
| Boiling Point | 148-152 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9F/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AWLDSXJCQWTJPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-o-xylene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.44254 | RDKit |
| 2.4425 | RDKit | |
| 2.34 | chempirical lib | |
| Molar Refractivity | 35.874 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 124.068828508 g/mol | RDKit |
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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MW = 124.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9F.
