| CAS Number | 53313-92-1 |
| Catalog Number | AG01B9A2(AGN-PC-0SEXS9) |
| Chemical Name | 2-(3-Chlorophenyl)-2-hydroxyacetonitrile |
| IUPAC Name | 2-(3-chlorophenyl)-2-hydroxyacetonitrile |
| InChI | InChI=1S/C8H6ClNO/c9-7-3-1-2-6(4-7)8(11)5-10/h1-4,8,11H |
| InChI Key | VITRCPVSCQOAFP-UHFFFAOYSA-N |
| MDL Number | MFCD12169339 |
| Molecular Formula | C8H6ClNO |
| Molecular Weight | 167.5923 |
| SMILES | OC(C1=CC(Cl)=CC=C1)C#N |
| Synonyms | 2-(3-chlorophenyl)-2-hydroxyacetonitrile,
53313-92-1,
m-chloromandelonitrile,
SCHEMBL198047,
VITRCPVSCQOAFP-UHFFFAOYSA-N,
Hydroxy(3-chlorophenyl)acetonitrile,
QC-610,
AKOS009469236,
(3-chloro-phenyl)-hydroxy-acetonitrile,
FT-0727085,
N/A,
|
| Complexity | 174 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 167.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 167.592g/mol |
| Monoisotopic Mass | 167.014g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 44A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.7 |
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Certificate of Analysis
Lot Number