| CAS Number | 82401-36-3 |
| Catalog Number | AG01AKR2 |
| Chemical Name | 1-Chloro-2-isothiocyanato-4-methoxybenzene |
| IUPAC Name | 1-chloro-2-isothiocyanato-4-methoxybenzene |
| InChI | InChI=1S/C8H6ClNOS/c1-11-6-2-3-7(9)8(4-6)10-5-12/h2-4H,1H3 |
| InChI Key | MNWRATYCNLOFSR-UHFFFAOYSA-N |
| MDL Number | MFCD04221638 |
| Molecular Formula | C8H6ClNOS |
| Molecular Weight | 199.6573 |
| SMILES | COC1=CC(N=C=S)=C(Cl)C=C1 |
| Synonyms | 1-chloro-2-isothiocyanato-4-methoxybenzene,
82401-36-3,
AC1MCL7A,
SCHEMBL10967015,
ZINC7065913,
STL302055,
2-Chloro-5-methoxyphenylisothiocyanate,
AKOS003725919,
MCULE-3692124145,
NE38739,
EN300-84969,
CID2772284,
1-chloro-2-isothiocyanato-4-methoxy-benzene,
|
| Complexity | 194 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 198.986g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 199.652g/mol |
| Monoisotopic Mass | 198.986g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.7A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number