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Molecule
2,6-Difluorobenzoyl Isocyanate
CAS: 60731-73-9 · C8H3F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 60731-73-9
- Molecular Formula
- C8H3F2NO2
- Molecular Mass
- 183.11 g/mol
Identifiers
CAS Registry Number
60731-73-9
SMILES
O=C=NC(=O)c1c(F)cccc1F
InChI Key
ZRJSABISRHPRSB-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F2NO2/c9-5-2-1-3-6(10)7(5)8(13)11-4-12/h1-3H
Names and Synonyms
- 2,6-Difluorobenzoyl Isocyanate Systematic Name
- Benzoyl isocyanate, 2,6-difluoro- Synonym
- 2,6-Difluorobenzoyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.11 g/mol | CAS Common Chemistry |
| 183.11299999999997 g/mol | RDKit | |
| 183.113 g/mol | RDKit | |
| Canonical SMILES | O=C=NC(=O)C=1C(F)=CC=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F2NO2/c9-5-2-1-3-6(10)7(5)8(13)11-4-12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZRJSABISRHPRSB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Difluorobenzoyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.5 Ų | RDKit |
| LogP | 1.4408 | RDKit |
| Molar Refractivity | 38.81000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.013184776 g/mol | RDKit |
| Boiling Point | 83-88 °C @ 9-10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 183.11 g/mol. Edit any field — others recompute live.
