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Benzyl Isocyanate
CAS: 3173-56-6 | C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3173-56-6
Molecular Formula:
C8H7NO
Molecular Weight:
133.14999999999998 g/mol
Names and Synonyms:
Benzyl Isocyanate
1-(Isocyanatomethyl)benzene
NSC 118415
Phenylmethyl isocyanate
Benzyl isocyanate
α-Isocyanatotoluene
(Isocyanatomethyl)benzene
Isocyanic acid, benzyl ester
Benzene, (isocyanatomethyl)-
Identifiers:
SMILES:
O=C=NCc1ccccc1
InChI:
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.14999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5224 | RDKit |
| molecular_mass | 133.15 g/mol | Legacy Database |
| density | 1.08 g/cm³ | Legacy Database |
| cas-boiling-point | 88-91 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C=NCC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0838 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YDNLNVZZTACNJX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 259-261 °C @ Solvent: Acetic acid None | Legacy Database |
| cas-name | Benzyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.26750000000001 | RDKit |
