| CAS Number | 1094390-36-9 |
| Catalog Number | AG0094B7(AGN-PC-0WQZVT) |
| Chemical Name | (2Z)-3-(4-tert-Butylphenyl)-3-chloroprop-2-enenitrile |
| IUPAC Name | 3-(4-tert-butylphenyl)-3-chloroprop-2-enenitrile |
| InChI | InChI=1S/C13H14ClN/c1-13(2,3)11-6-4-10(5-7-11)12(14)8-9-15/h4-8H,1-3H3 |
| InChI Key | NLHOFKJGXHTNRQ-UHFFFAOYSA-N |
| MDL Number | MFCD11207895 |
| Molecular Formula | C13H14ClN |
| Molecular Weight | 219.7100 |
| SMILES | N#C/C=C(/c1ccc(cc1)C(C)(C)C)Cl |
| Synonyms | 3-(4-(tert-Butyl)phenyl)-3-chloroacrylonitrile,
1094390-36-9,
(2Z)-3-(4-TERT-BUTYLPHENYL)-3-CHLOROPROP-2-ENENITRILE,
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| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.081g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.712g/mol |
| Monoisotopic Mass | 219.081g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.2 |
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Certificate of Analysis
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