Back to Search
2,6-Difluorobenzoyl Chloride
CAS: 18063-02-0 | C7H3ClF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18063-02-0
Molecular Formula:
C7H3ClF2O
Molecular Mass:
176.55 g/mol
Names and Synonyms:
2,6-Difluorobenzoyl Chloride
Benzoyl chloride, 2,6-difluoro-
2,6-Difluorobenzoyl chloride
2,6-Difluorobenzene-1-carbonyl chloride
Identifiers:
SMILES:
O=C(Cl)c1c(F)cccc1F
InChI:
InChI=1S/C7H3ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3H
Key Properties
Boiling Point
72-77 °C @ Press: 13 Torr
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 | 176.55 g/mol | CAS Common Chemistry |
| 176.549 g/mol | RDKit | |
| 175.984048836 g/mol | RDKit | |
| Boiling Point | 72-77 °C @ Press: 13 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(Cl)C=1C(F)=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClF2O/c8-7(11)6-4(9)2-1-3-5(6)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QRHUZEVERIHEPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluorobenzoyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3438 | RDKit |
| Molar Refractivity | 36.541500000000006 | RDKit |
