| CAS Number | 192699-49-3 |
| Catalog Number | AG002G7H(AGN-PC-02MGID) |
| Chemical Name | 2-(4-tert-Butylphenyl)benzonitrile |
| IUPAC Name | 2-(4-tert-butylphenyl)benzonitrile |
| InChI | InChI=1S/C17H17N/c1-17(2,3)15-10-8-13(9-11-15)16-7-5-4-6-14(16)12-18/h4-11H,1-3H3 |
| InChI Key | HRZWFFZOFDLGMQ-UHFFFAOYSA-N |
| MDL Number | MFCD06802647 |
| Molecular Formula | C17H17N |
| Molecular Weight | 235.3236 |
| SMILES | N#CC1C(=CC=CC=1)C1=CC=C(C=C1)C(C)(C)C |
| Synonyms | 2-(4-tert-Butylphenyl)benzonitrile,
192699-49-3,
4'-Tert-butyl[1,1'-biphenyl]-2-carbonitrile,
4'-(tert-Butyl)-[1,1'-biphenyl]-2-carbonitrile,
ACMC-209ewb,
SCHEMBL19797926,
CTK8B1101,
DTXSID60602504,
ANW-23577,
MFCD06802647,
ZINC16947799,
AKOS004119007,
TC-112322,
BB 0223795,
K-5710,
[1,1'-Biphenyl]-2-carbonitrile, 4'-(1,1-dimethylethyl)-,
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| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 235.136g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 235.33g/mol |
| Monoisotopic Mass | 235.136g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 23.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number