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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 Mass:
137.11 g/mol
Names and Synonyms:
3-Fluorophenyl Isocyanate
Benzene, 1-fluoro-3-isocyanato-
Isocyanic acid, m-fluorophenyl ester
1-Fluoro-3-isocyanatobenzene
Isocyanic acid, 3-fluorophenyl ester
m-Fluorophenyl isocyanate
3-Fluorophenyl isocyanate
1-Isocyanato-3-fluorobenzene
Identifiers:
SMILES:
O=C=Nc1cccc(F)c1
InChI:
InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
Key Properties
Boiling Point
66-68.5 °C @ Press: 29 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 |
| 137.11299999999997 g/mol | RDKit | |
| 137.027691968 g/mol | RDKit | |
| Boiling Point | 66-68.5 °C @ Press: 29 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C=NC=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=RIKWVZGZRYDACA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 1.793 | RDKit |
| Molar Refractivity | 34.18150000000001 | RDKit |
