| CAS Number | 64798-33-0 |
| Catalog Number | AG01FN4G(AGN-PC-0TDZ69) |
| Chemical Name | 2-(3-chlorophenyl)-2-methyl-propanenitrile |
| IUPAC Name | 2-(3-chlorophenyl)-2-methylpropanenitrile |
| InChI | InChI=1S/C10H10ClN/c1-10(2,7-12)8-4-3-5-9(11)6-8/h3-6H,1-2H3 |
| InChI Key | IYJBBMPFLUJOPB-UHFFFAOYSA-N |
| MDL Number | MFCD11036579 |
| Molecular Formula | C10H10ClN |
| Molecular Weight | 179.6461 |
| SMILES | CC(C1=CC(Cl)=CC=C1)(C#N)C |
| Synonyms | 2-(3-chlorophenyl)-2-methylpropanenitrile,
64798-33-0,
SCHEMBL603775,
(m-chlorophenyl)-isobutyronitrile,
IYJBBMPFLUJOPB-UHFFFAOYSA-N,
ZINC37934390,
AKOS010213607,
2-(3-chloro-phenyl)-2-methyl-propionitrile,
Benzeneacetonitrile, 3-chloro-alpha,alpha-dimethyl-,
F2167-4974,
|
| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 179.05g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 179.647g/mol |
| Monoisotopic Mass | 179.05g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number