| CAS Number | 680214-97-5 |
| Catalog Number | AG019P5F(AGN-PC-0WCMI1) |
| Chemical Name | 4-Tert-butylbenzoyl isothiocyanate |
| IUPAC Name | 4-tert-butylbenzoyl isothiocyanate |
| InChI | InChI=1S/C12H13NOS/c1-12(2,3)10-6-4-9(5-7-10)11(14)13-8-15/h4-7H,1-3H3 |
| InChI Key | ISBLKWMZWUQAJN-UHFFFAOYSA-N |
| MDL Number | MFCD00175795 |
| Molecular Formula | C12H13NOS |
| Molecular Weight | 219.3027 |
| SMILES | CC(C1=CC=C(C(N=C=S)=O)C=C1)(C)C |
| Synonyms | 4-tert-butylbenzoyl isothiocyanate,
680214-97-5,
4-(tert-butyl)benzene-1-carbonyl isothiocyanate,
4-(tert-butyl)-benzoyl isothiocyanate,
AC1MDT8X,
4-t-butylbenzoyl isothiocyanate,
SCHEMBL8224993,
CTK8A7495,
ISBLKWMZWUQAJN-UHFFFAOYSA-N,
ZINC164263,
MFCD00175795,
AKOS009031145,
AS-9643,
NE41882,
4-(tert-butyl)benzene-1-carbonylisothiocyanate,
4-(tert-Butyl)benzoyl isothiocyanate,
ZINC00164263,
CID2795384,
|
| Complexity | 279 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.072g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.302g/mol |
| Monoisotopic Mass | 219.072g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number