| CAS Number | 4461-20-5 |
| Catalog Number | AG01A80W(AGN-PC-0NJMVF) |
| Chemical Name | 2,2-Dimethylpropanecarbonyl isocyanate |
| IUPAC Name | 2,2-dimethylpropanoyl isocyanate |
| InChI | InChI=1S/C6H9NO2/c1-6(2,3)5(9)7-4-8/h1-3H3 |
| InChI Key | SVYVGSZXUSLKOI-UHFFFAOYSA-N |
| MDL Number | MFCD09814214 |
| Molecular Formula | C6H9NO2 |
| Molecular Weight | 127.1412 |
| SMILES | CC(C(N=C=O)=O)(C)C |
| Synonyms | 2,2-dimethylpropanecarbonyl isocyanate,
pivaloyl isocyanate,
Propanoyl isocyanate, 2,2-dimethyl-,
4461-20-5,
trimethylacetylisocyanate,
trimethyl-acetyl isocyanate,
AC1Q1LL6,
SCHEMBL6161735,
SVYVGSZXUSLKOI-UHFFFAOYSA-N,
ZINC19408025,
AKOS000160594,
MCULE-4523801600,
NE52685,
EN300-60380,
|
| Complexity | 160 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 127.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 127.143g/mol |
| Monoisotopic Mass | 127.063g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number