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4-Isopropylphenyl Isocyanate
CAS: 31027-31-3 | C10H11NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31027-31-3
Molecular Formula:
C10H11NO
Molecular Mass:
161.20 g/mol
Names and Synonyms:
4-Isopropylphenyl Isocyanate
Benzene, 1-isocyanato-4-(1-methylethyl)-
Isocyanic acid, p-isopropylphenyl ester
1-Isocyanato-4-(1-methylethyl)benzene
p-Isopropylphenyl isocyanate
4-Isopropylphenyl isocyanate
p-Cumenyl isocyanate
4-(1-Methylethyl)phenylisocyanate
1-Isocyanato-4-isopropylbenzene
1-Isocyanato-4-propan-2-ylbenzene
1-Isocyanato-4-(propan-2-yl)benzene
Identifiers:
SMILES:
CC(C)c1ccc(N=C=O)cc1
InChI:
InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,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 | 161.20 g/mol | CAS Common Chemistry |
| 161.20399999999998 g/mol | RDKit | |
| 161.084063972 g/mol | RDKit | |
| Canonical SMILES | O=C=NC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PJVRNNRZWASOIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isopropylphenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 2.777300000000001 | RDKit |
| Molar Refractivity | 48.31250000000002 | RDKit |
