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3,5-Dimethylphenyl Isocyanate
CAS: 54132-75-1 | C9H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
54132-75-1
Molecular Formula:
C9H9NO
Molecular Mass:
147.18 g/mol
Names and Synonyms:
3,5-Dimethylphenyl Isocyanate
Benzene, 1-isocyanato-3,5-dimethyl-
1-Isocyanato-3,5-dimethylbenzene
3,5-Dimethylphenyl isocyanate
3,5-Xylylisocyanate
3,5-Dimethyl-1-isocyanatobenzene
Identifiers:
SMILES:
Cc1cc(C)cc(N=C=O)c1
InChI:
InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.18 g/mol | CAS Common Chemistry |
| 147.177 g/mol | RDKit | |
| 147.068413908 g/mol | RDKit | |
| Canonical SMILES | O=C=NC=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO/c1-7-3-8(2)5-9(4-7)10-6-11/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZSGDHNHQAJZCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dimethylphenyl 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 | 29.43 Ų | RDKit |
| LogP | 2.27074 | RDKit |
| Molar Refractivity | 43.69750000000002 | RDKit |
