| CAS Number | 37442-66-3 |
| Catalog Number | AG00KC7W(AGN-PC-00K1GA) |
| Chemical Name | 3-Isocyanato-3-methylbut-1-yne |
| IUPAC Name | 3-isocyanato-3-methylbut-1-yne |
| InChI | InChI=1S/C6H7NO/c1-4-6(2,3)7-5-8/h1H,2-3H3 |
| InChI Key | MLNDYEGREMKGDO-UHFFFAOYSA-N |
| MDL Number | MFCD18453072 |
| Molecular Formula | C6H7NO |
| Molecular Weight | 109.1259 |
| SMILES | CC(C#C)(N=C=O)C |
| Synonyms | 3-Isocyanato-3-methylbut-1-yne,
37442-66-3,
SCHEMBL8789270,
3-Isocyanato-3-methyl-but-1-yne,
ALBB-018326,
1-Butyne, 3-isocyanato-3-methyl-,
MFCD18453072,
ZINC45205886,
AKOS013321664,
T4519,
|
| Complexity | 166 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 109.053g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 109.128g/mol |
| Monoisotopic Mass | 109.053g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 29.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number