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3-Fluoro-O-Xylene
CAS: 443-82-3 | C8H9F
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-82-3
Molecular Formula:
C8H9F
Molecular Mass:
124.16 g/mol
Names and Synonyms:
3-Fluoro-O-Xylene
Benzene, 1-fluoro-2,3-dimethyl-
o-Xylene, 3-fluoro-
1-Fluoro-2,3-dimethylbenzene
3-Fluoro-1,2-xylene
3-Fluoro-o-xylene
6-Methyl-2-fluorotoluene
3-Fluoro-1,2-dimethylbenzene
2,3-Dimethylfluorobenzene
NSC 76081
Identifiers:
SMILES:
Cc1cccc(F)c1C
InChI:
InChI=1S/C8H9F/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
Key Properties
Boiling Point
148-152 °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 | 124.16 g/mol | CAS Common Chemistry |
| 124.158 g/mol | RDKit | |
| 124.068828508 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 |
| Molar Refractivity | 35.874 | RDKit |
