| CAS Number | 2740-86-5 |
| Catalog Number | AG01B9N8(AGN-PC-05CVHX) |
| Chemical Name | 1-Fluoro-4-(2-isothiocyanatoethyl)benzene |
| IUPAC Name | 1-fluoro-4-(2-isothiocyanatoethyl)benzene |
| InChI | InChI=1S/C9H8FNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2 |
| InChI Key | ZNXRFHTVDQAAAB-UHFFFAOYSA-N |
| MDL Number | MFCD06740502 |
| Molecular Formula | C9H8FNS |
| Molecular Weight | 181.2299 |
| SMILES | FC1=CC=C(CCN=C=S)C=C1 |
| Synonyms | 1-fluoro-4-(2-isothiocyanatoethyl)benzene,
2740-86-5,
SCHEMBL3967224,
ZINC19840564,
AKOS000212195,
|
| Complexity | 169 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.036g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.228g/mol |
| Monoisotopic Mass | 181.036g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number