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2-Isocyanato-1,3-Bis(1-Methylethyl)Benzene
CAS: 28178-42-9 | C13H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28178-42-9
Molecular Formula:
C13H17NO
Molecular Mass:
203.28 g/mol
Names and Synonyms:
2-Isocyanato-1,3-Bis(1-Methylethyl)Benzene
Benzene, 2-isocyanato-1,3-bis(1-methylethyl)-
Isocyanic acid, 2,6-diisopropylphenyl ester
2-Isocyanato-1,3-bis(1-methylethyl)benzene
2,6-Diisopropylphenyl isocyanate
2,6-Bis(1-methylethyl)phenyl isocyanate
o,o′-Diisopropylphenyl isocyanate
2-Isocyanato-1,3-diisopropylbenzene
2,6-Diisopropylphenyleneisocyanate
2-Isocyanato-1,3-di(propan-2-yl)benzene
2-Isocyanato-1,3-bis(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1cccc(C(C)C)c1N=C=O
InChI:
InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3
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 | 203.28 g/mol | CAS Common Chemistry |
| 203.28499999999994 g/mol | RDKit | |
| 203.131014164 g/mol | RDKit | |
| Canonical SMILES | O=C=NC=1C(=CC=CC1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO/c1-9(2)11-6-5-7-12(10(3)4)13(11)14-8-15/h5-7,9-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FEUFNKALUGDEMQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isocyanato-1,3-bis(1-methylethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 3.900700000000003 | RDKit |
| Molar Refractivity | 62.401500000000034 | RDKit |
