| CAS Number | 1909316-52-4 |
| Catalog Number | AG01C15P |
| Chemical Name | 2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile |
| IUPAC Name | 2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile |
| InChI | InChI=1S/C11H12BrNO/c1-8-2-3-9(5-11(8)12)4-10(6-13)7-14/h2-3,5,10,14H,4,7H2,1H3 |
| InChI Key | JOGNGGHLBHXUIC-UHFFFAOYSA-N |
| MDL Number | MFCD29047249 |
| Molecular Formula | C11H12BrNO |
| Molecular Weight | 254.1231 |
| SMILES | CC1=C(Br)C=C(CC(C#N)CO)C=C1 |
| Synonyms | 2-[(3-bromo-4-methylphenyl)methyl]-3-hydroxypropanenitrile,
1909316-52-4,
FCH5045304,
BBV-78355559,
EN300-246038,
|
| Complexity | 223 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.127g/mol |
| Monoisotopic Mass | 253.01g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 44A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number