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Molecule
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
Identifiers
CAS Registry Number
28178-42-9
SMILES
CC(C)c1cccc(C(C)C)c1N=C=O
InChI Key
FEUFNKALUGDEMQ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Isocyanato-1,3-Bis(1-Methylethyl)Benzene Systematic Name
- Benzene, 2-isocyanato-1,3-bis(1-methylethyl)- Synonym
- Isocyanic acid, 2,6-diisopropylphenyl ester Synonym
- 2-Isocyanato-1,3-bis(1-methylethyl)benzene Synonym
- 2,6-Diisopropylphenyl isocyanate Synonym
- 2,6-Bis(1-methylethyl)phenyl isocyanate Synonym
- o,o′-Diisopropylphenyl isocyanate Synonym
- 2-Isocyanato-1,3-diisopropylbenzene Synonym
- 2,6-Diisopropylphenyleneisocyanate Synonym
- 2-Isocyanato-1,3-di(propan-2-yl)benzene Synonym
- 2-Isocyanato-1,3-bis(propan-2-yl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.28 g/mol | CAS Common Chemistry |
| 203.28499999999994 g/mol | RDKit | |
| 203.285 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 |
| 3.9007 | RDKit | |
| Molar Refractivity | 62.401500000000034 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 203.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 203.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17NO.
