| CAS Number | 855715-19-4 |
| Catalog Number | AG00IDPE |
| Chemical Name | 3-Chloro-4-isopropoxy-5-methoxy-benzonitrile |
| IUPAC Name | 3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile |
| InChI | InChI=1S/C11H12ClNO2/c1-7(2)15-11-9(12)4-8(6-13)5-10(11)14-3/h4-5,7H,1-3H3 |
| InChI Key | WMMYRTPTGMOELR-UHFFFAOYSA-N |
| MDL Number | MFCD02256387 |
| Molecular Formula | C11H12ClNO2 |
| Molecular Weight | 225.6715 |
| SMILES | COC1=C(OC(C)C)C(Cl)=CC(C#N)=C1 |
| Synonyms | 3-chloro-5-methoxy-4-(propan-2-yloxy)benzonitrile,
855715-19-4,
3-chloro-4-isopropoxy-5-methoxybenzonitrile,
EN300-10612,
AC1MPSEQ,
3-chloro-4-isopropoxy-5-methoxy-benzonitrile,
AC1Q47I4,
SCHEMBL3746214,
CTK7C7274,
ZINC4200283,
MFCD02256387,
AKOS000304804,
MCULE-8328942929,
NE12077,
3-chloro-5-methoxy-4-propan-2-yloxybenzonitrile,
ZINC04200283,
CID3415762,
|
| Complexity | 248 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 225.056g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 225.672g/mol |
| Monoisotopic Mass | 225.056g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number