| CAS Number | 70398-87-7 |
| Catalog Number | AG00IC22(AGN-PC-01NGTU) |
| Chemical Name | Benzene, 1-bromo-3-[(1-methylethyl)thio]- |
| IUPAC Name | 1-bromo-3-propan-2-ylsulfanylbenzene |
| InChI | InChI=1S/C9H11BrS/c1-7(2)11-9-5-3-4-8(10)6-9/h3-7H,1-2H3 |
| InChI Key | MZHILWWDNMZPFH-UHFFFAOYSA-N |
| MDL Number | MFCD26142711 |
| Molecular Formula | C9H11BrS |
| Molecular Weight | 231.1526 |
| SMILES | BrC1=CC(=CC=C1)SC(C)C |
| Synonyms | 1-Bromo-3-(isopropylsulfanyl)benzene,
70398-87-7,
SCHEMBL3093787,
1-bromo-3-(isopropylthio)benzene,
MZHILWWDNMZPFH-UHFFFAOYSA-N,
1-bromo-3-isopropylsulfanyl-benzene,
ZINC96024699,
1-bromo-3-(propan-2-ylsulfanyl)benzene,
|
| Complexity | 114 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 229.976g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.151g/mol |
| Monoisotopic Mass | 229.976g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 25.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number