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Benzoyl Isocyanate
CAS: 4461-33-0 | C8H5NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4461-33-0
Molecular Formula:
C8H5NO2
Molecular Weight:
147.13299999999998 g/mol
Names and Synonyms:
Benzoyl Isocyanate
NSC 246191
Isocyanic acid, anhydride with benzoic acid
Benzoic acid, anhydride with HNCO
Benzoic acid, anhydride with isocyanic acid
Benzoyl isocyanate
Identifiers:
SMILES:
O=C=NC(=O)c1ccccc1
InChI:
InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.13 g/mol | Legacy Database |
| cas-boiling-point | 82-84 °C @ Press: 10 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NC(=O)C=1C=CC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=LURYMYITPCOQAU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Benzoyl isocyanate None | Legacy Database |
| LogP | 1.1626 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.0320284 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 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 | 46.5 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.89400000000001 | RDKit |
