Back to Search
Molecule
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 Mass
- 151.14 g/mol
Identifiers
CAS Registry Number
102561-42-2
SMILES
Cc1ccc(N=C=O)cc1F
InChI Key
FWRCOINKYLERQL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3
Names and Synonyms
- 3-Fluoro-4-Methylphenyl Isocyanate Systematic Name
- Benzene, 2-fluoro-4-isocyanato-1-methyl- Synonym
- 2-Fluoro-4-isocyanato-1-methylbenzene Synonym
- 3-Fluoro-4-methylphenyl isocyanate Synonym
- 1-Fluoro-5-isocyanato-2-methylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.14 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C=NC1=CC=C(C(F)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6FNO/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWRCOINKYLERQL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Fluoro-4-methylphenyl isocyanate | 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 | 2.10142 | RDKit |
| 2.1014 | RDKit | |
| Molar Refractivity | 38.918500000000016 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 1 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.043342032 g/mol | RDKit |
| Boiling Point | 65-70 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 151.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6FNO.
