| CAS Number | 50785-46-1 |
| Catalog Number | AG00DJAD(AGN-PC-031AYL) |
| Chemical Name | 1-Isothiocyanato-4-(propan-2-yloxy)benzene |
| IUPAC Name | 1-isothiocyanato-4-propan-2-yloxybenzene |
| InChI | InChI=1S/C10H11NOS/c1-8(2)12-10-5-3-9(4-6-10)11-7-13/h3-6,8H,1-2H3 |
| InChI Key | VCLAOKLKSZWCMH-UHFFFAOYSA-N |
| MDL Number | MFCD09901296 |
| Molecular Formula | C10H11NOS |
| Molecular Weight | 193.2654 |
| SMILES | CC(OC1=CC=C(N=C=S)C=C1)C |
| Synonyms | 1-isothiocyanato-4-(propan-2-yloxy)benzene,
50785-46-1,
1-isopropoxy-4-isothiocyanatobenzene,
1-isopropoxy-4-isothiocyanato-benzene,
AC1Q1QOQ,
SCHEMBL5501717,
p-isopropoxyphenyl isothiocyanate,
VCLAOKLKSZWCMH-UHFFFAOYSA-N,
ZINC11802434,
AKOS009258959,
NE29269,
EN300-65281,
Benzene, 1-isothiocyanato-4-(1-methylethoxy)-,
Benzene,1-isothiocyanato-4-(1-methylethoxy)-,
|
| Complexity | 191 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 193.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 193.264g/mol |
| Monoisotopic Mass | 193.056g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 53.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number