Back to Search
2,6-Difluorobenzoyl Isocyanate
CAS: 60731-73-9 | C8H3F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
60731-73-9
Molecular Formula:
C8H3F2NO2
Molecular Mass:
183.11 g/mol
Names and Synonyms:
2,6-Difluorobenzoyl Isocyanate
Benzoyl isocyanate, 2,6-difluoro-
2,6-Difluorobenzoyl isocyanate
Identifiers:
SMILES:
O=C=NC(=O)c1c(F)cccc1F
InChI:
InChI=1S/C8H3F2NO2/c9-5-2-1-3-6(10)7(5)8(13)11-4-12/h1-3H
Key Properties
Boiling Point
83-88 °C @ Press: 9-10 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 | 183.11 g/mol | CAS Common Chemistry |
| 183.11299999999997 g/mol | RDKit | |
| 183.013184776 g/mol | RDKit | |
| Boiling Point | 83-88 °C @ Press: 9-10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC(=O)C=1C(F)=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F2NO2/c9-5-2-1-3-6(10)7(5)8(13)11-4-12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRJSABISRHPRSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluorobenzoyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 1.4408 | RDKit |
| Molar Refractivity | 38.81000000000001 | RDKit |
