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Molecule
4-Isopropylphenyl Isocyanate
CAS: 31027-31-3 · C10H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31027-31-3
- Molecular Formula
- C10H11NO
- Molecular Mass
- 161.20 g/mol
Identifiers
CAS Registry Number
31027-31-3
SMILES
CC(C)c1ccc(N=C=O)cc1
InChI Key
PJVRNNRZWASOIT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NO/c1-8(2)9-3-5-10(6-4-9)11-7-12/h3-6,8H,1-2H3
Names and Synonyms
- 4-Isopropylphenyl Isocyanate Synonym
- Benzene, 1-isocyanato-4-(1-methylethyl)- Synonym
- Isocyanic acid, p-isopropylphenyl ester Synonym
- 1-Isocyanato-4-(1-methylethyl)benzene Synonym
- p-Isopropylphenyl isocyanate Synonym
- 4-Isopropylphenyl isocyanate Synonym
- p-Cumenyl isocyanate Synonym
- 4-(1-Methylethyl)phenylisocyanate Synonym
- 1-Isocyanato-4-isopropylbenzene Synonym
- 1-Isocyanato-4-propan-2-ylbenzene Synonym
- 1-Isocyanato-4-(propan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.20 g/mol | CAS Common Chemistry |
| 161.20399999999998 g/mol | RDKit | |
| 161.204 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 |
| 2.7773 | RDKit | |
| Molar Refractivity | 48.31250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 161.084063972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 161.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NO.
