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2,5-Dimethylphenyl Isocyanate
CAS: 40397-98-6 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40397-98-6
Molecular Formula:
C9H9NO
Molecular Weight:
147.17700000000002 g/mol
Names and Synonyms:
2,5-Dimethylphenyl Isocyanate
Isocyanato-1,4-dimethylbenzene
1-Isocyanato-2,5-dimethylbenzene
NSC 152098
2,5-Dimethylphenyl isocyanate
2-Isocyanato-1,4-dimethylbenzene
Benzene, 2-isocyanato-1,4-dimethyl-
Identifiers:
SMILES:
Cc1ccc(C)c(N=C=O)c1
InChI:
InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3
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 | 147.17700000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.068413908 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 | 29.43 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.27074 | RDKit |
| molecular_mass | 147.18 g/mol | Legacy Database |
| cas-canonical-smile | O=C=NC1=CC(=CC=C1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9NO/c1-7-3-4-8(2)9(5-7)10-6-11/h3-5H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SOXVXJQIQVOCAY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethylphenyl isocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.69750000000001 | RDKit |
