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1,4-Difluoro-2-Isocyanatobenzene
CAS: 39718-32-6 | C7H3F2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39718-32-6
Molecular Formula:
C7H3F2NO
Molecular Mass:
155.10 g/mol
Names and Synonyms:
1,4-Difluoro-2-Isocyanatobenzene
Benzene, 1,4-difluoro-2-isocyanato-
1,4-Difluoro-2-isocyanatobenzene
2,5-Difluorophenyl isocyanate
Identifiers:
SMILES:
O=C=Nc1cc(F)ccc1F
InChI:
InChI=1S/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
Key Properties
Boiling Point
52-54 °C @ Press: 14 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 | 155.10 g/mol | CAS Common Chemistry |
| 155.10299999999995 g/mol | RDKit | |
| 155.018270156 g/mol | RDKit | |
| Boiling Point | 52-54 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC(F)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3F2NO/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SNHIIFOXCRYGGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Difluoro-2-isocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.9321 | RDKit |
| Molar Refractivity | 34.13950000000001 | RDKit |
