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3-Fluorophenyl Isocyanate
CAS: 404-71-7 | C7H4FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
404-71-7
Molecular Formula:
C7H4FNO
Molecular Weight:
137.11299999999997 g/mol
Names and Synonyms:
3-Fluorophenyl Isocyanate
1-Isocyanato-3-fluorobenzene
3-Fluorophenyl isocyanate
m-Fluorophenyl isocyanate
Isocyanic acid, 3-fluorophenyl ester
1-Fluoro-3-isocyanatobenzene
Isocyanic acid, m-fluorophenyl ester
Benzene, 1-fluoro-3-isocyanato-
Identifiers:
SMILES:
O=C=Nc1cccc(F)c1
InChI:
InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.11299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 137.027691968 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.793 | RDKit |
| molecular_mass | 137.11 g/mol | Legacy Database |
| cas-boiling-point | 66-68.5 °C @ Press: 29 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NC=1C=CC=C(F)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=RIKWVZGZRYDACA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Fluorophenyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.18150000000001 | RDKit |
