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2-Fluorophenyl Isocyanate
CAS: 16744-98-2 | C7H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16744-98-2
Molecular Formula:
C7H4FNO
Molecular Mass:
137.11 g/mol
Names and Synonyms:
2-Fluorophenyl Isocyanate
Benzene, 1-fluoro-2-isocyanato-
Isocyanic acid, o-fluorophenyl ester
1-Fluoro-2-isocyanatobenzene
o-Fluorophenyl isocyanate
2-Fluorophenyl isocyanate
2-Fluoroisocyanatobenzene
2-Fluoro-1-isocyanatobenzene
1-Isocyanato-2-fluorobenzene
Identifiers:
SMILES:
O=C=Nc1ccccc1F
InChI:
InChI=1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
Key Properties
Boiling Point
65 °C @ Press: 18 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 | 137.11 g/mol | CAS Common Chemistry |
| 137.11299999999994 g/mol | RDKit | |
| 137.027691968 g/mol | RDKit | |
| Boiling Point | 65 °C @ Press: 18 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC=1C=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNO/c8-6-3-1-2-4-7(6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VZNCSZQPNIEEMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Fluorophenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7930000000000001 | RDKit |
| Molar Refractivity | 34.18150000000001 | RDKit |
