| CAS Number | 178486-31-2 |
| Catalog Number | AG01BVPU(AGN-PC-03VTOG) |
| Chemical Name | 2-(3-Chloro-5-methoxyphenyl)acetonitrile |
| IUPAC Name | 2-(3-chloro-5-methoxyphenyl)acetonitrile |
| InChI | InChI=1S/C9H8ClNO/c1-12-9-5-7(2-3-11)4-8(10)6-9/h4-6H,2H2,1H3 |
| InChI Key | NREQDYYHKLEOPH-UHFFFAOYSA-N |
| MDL Number | MFCD18393602 |
| Molecular Formula | C9H8ClNO |
| Molecular Weight | 181.6189 |
| SMILES | COC1=CC(CC#N)=CC(Cl)=C1 |
| Synonyms | 2-(3-chloro-5-methoxyphenyl)acetonitrile,
178486-31-2,
(3-chloro-5-methoxyphenyl)acetonitrile,
SCHEMBL585521,
3-Chloro-5-methoxybenzylcyanide,
NREQDYYHKLEOPH-UHFFFAOYSA-N,
AKOS024201776,
ZINC114154281,
Benzeneacetonitrile, 3-chloro-5-methoxy-,
|
| Complexity | 186 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 181.029g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 181.619g/mol |
| Monoisotopic Mass | 181.029g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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