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Molecule
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 Mass
- 147.13 g/mol
Identifiers
CAS Registry Number
4461-33-0
SMILES
O=C=NC(=O)c1ccccc1
InChI Key
LURYMYITPCOQAU-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
Names and Synonyms
- Benzoyl Isocyanate Common Name
- Benzoyl isocyanate Synonym
- Benzoic acid, anhydride with isocyanic acid Synonym
- Benzoic acid, anhydride with HNCO Synonym
- Isocyanic acid, anhydride with benzoic acid Synonym
- NSC 246191 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.13 g/mol | CAS Common Chemistry |
| 147.13299999999998 g/mol | RDKit | |
| 147.133 g/mol | RDKit | |
| Canonical SMILES | O=C=NC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=LURYMYITPCOQAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzoyl 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 | 46.5 Ų | RDKit |
| LogP | 1.1626 | RDKit |
| Molar Refractivity | 38.89400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.0320284 g/mol | RDKit |
| Boiling Point | 82-84 °C @ 10 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
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MW = 147.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO2.
