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1,3-Difluoro-2-Methylbenzene
CAS: 443-84-5 | C7H6F2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-84-5
Molecular Formula:
C7H6F2
Molecular Mass:
128.12 g/mol
Names and Synonyms:
1,3-Difluoro-2-Methylbenzene
Benzene, 1,3-difluoro-2-methyl-
Toluene, 2,6-difluoro-
1,3-Difluoro-2-methylbenzene
2,6-Difluorotoluene
2,6-Difluoro(methyl)benzene
Identifiers:
SMILES:
Cc1c(F)cccc1F
InChI:
InChI=1S/C7H6F2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3
Key Properties
Boiling Point
112 °C
CAS Common Chemistry
Density
1.13 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 | 128.12 g/mol | CAS Common Chemistry |
| 128.12099999999998 g/mol | RDKit | |
| 128.043756632 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1296 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | FC1=CC=CC(F)=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6F2/c1-5-6(8)3-2-4-7(5)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MZLSNIREOQCDED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Difluoro-2-methylbenzene | 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 | 2.2732200000000002 | RDKit |
| Molar Refractivity | 31.094999999999995 | RDKit |
