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3-Fluoro-4-Methylphenyl Isocyanate
CAS: 102561-42-2 | C8H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102561-42-2
Molecular Formula:
C8H6FNO
Molecular Weight:
151.14 g/mol
Names and Synonyms:
3-Fluoro-4-Methylphenyl Isocyanate
2-Fluoro-4-isocyanato-1-methylbenzene
1-Fluoro-5-isocyanato-2-methylbenzene
3-Fluoro-4-methylphenyl isocyanate
Benzene, 2-fluoro-4-isocyanato-1-methyl-
Identifiers:
SMILES:
Cc1ccc(N=C=O)cc1F
InChI:
InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.14 g/mol | Legacy Database |
| cas-boiling-point | 65-70 °C @ Press: 12 Torr | Legacy Database | |
| cas-canonical-smile | O=C=NC1=CC=C(C(F)=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FWRCOINKYLERQL-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Fluoro-4-methylphenyl isocyanate | Legacy Database | |
| LogP | 2.10142 | RDKit | |
| Molecular | Molecular Weight | 151.14 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.043342032 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 29.43 Ų | RDKit |
| Molar | Molar Refractivity | 38.918500000000016 | RDKit |
