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1-(1-Isocyanato-1-Methylethyl)-3-(1-Methylethenyl)Benzene
CAS: 2094-99-7 | C13H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2094-99-7
Molecular Formula:
C13H15NO
Molecular Mass:
201.27 g/mol
Names and Synonyms:
1-(1-Isocyanato-1-Methylethyl)-3-(1-Methylethenyl)Benzene
Benzene, 1-(1-isocyanato-1-methylethyl)-3-(1-methylethenyl)-
Isocyanic acid, m-isopropenyl-α,α-dimethylbenzyl ester
1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene
3-Isopropenyl-α,α-dimethylbenzyl isocyanate
m-TMI
TMI
m-Isopropenyl-α,α-dimethylbenzyl isocyanate
Takenate TMI
meta-TMI
Dimethyl-m-isopropenylbenzyl isocyanate
m-Isopropenylcumyl isocyanate
α,α-Dimethyl-m-isopropenylbenzyl isocyanate
Cytec TMI
m-Isopropenyldimethylbenzyl isocyanate
3-Isopropenyl-α,α′-dimethylbenzyl isocyanate
1-(1-Isocyanato-1-methylethyl)-3-isopropenylbenzene
m-Isoprenyl-α,α′-dimethylbenzyl isocyanate
1-(2-Isocyanatopropan-2-yl)-3-(prop-1-en-2-yl)benzene
1-(2-Isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene
Identifiers:
SMILES:
C=C(C)c1cccc(C(C)(C)N=C=O)c1
InChI:
InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3
Key Properties
Boiling Point
269.5 °C
CAS Common Chemistry
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 | 201.27 g/mol | CAS Common Chemistry |
| 201.26899999999995 g/mol | RDKit | |
| 201.1153641 g/mol | RDKit | |
| Boiling Point | 269.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=NC(C=1C=CC=C(C1)C(=C)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H15NO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15/h5-8H,1H2,2-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVEMLYIXBCTVOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)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 | 3.290600000000002 | RDKit |
| Molar Refractivity | 62.297500000000035 | RDKit |
