| CAS Number | 1246213-27-3 |
| Catalog Number | AG003A51(AGN-PC-0WAMZ5) |
| Chemical Name | 2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile |
| IUPAC Name | 2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile |
| InChI | InChI=1S/C21H25NO/c1-20(2,3)17-11-12-19(18(13-17)21(4,5)15-22)23-14-16-9-7-6-8-10-16/h6-13H,14H2,1-5H3 |
| InChI Key | OQNXXSOKIYYHPZ-UHFFFAOYSA-N |
| MDL Number | MFCD26393887 |
| Molecular Formula | C21H25NO |
| Molecular Weight | 307.4293 |
| SMILES | CC(C)(C1=CC(C(C)(C)C)=CC=C1OCC2=CC=CC=C2)C#N |
| Synonyms | 1246213-27-3,
2-(2-(Benzyloxy)-5-(tert-butyl)phenyl)-2-methylpropanenitrile,
2-(2-(benzyloxy)-5-tert-butylphenyl)-2-methylpropanenitrile,
AK127458,
2-(5-tert-butyl-2-phenylmethoxyphenyl)-2-methylpropanenitrile,
2-[2-(Benzyloxy)-5-tert-butylphenyl]-2-methylpropanenitrile,
OQNXXSOKIYYHPZ-UHFFFAOYSA-N,
SCHEMBL769632,
DTXSID10732340,
MFCD26393887,
ZINC91301852,
AKOS016012791,
DS-5529,
AJ-129984,
AX8249249,
CS-0060879,
ST24039141,
|
| Complexity | 419 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 307.194g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 307.437g/mol |
| Monoisotopic Mass | 307.194g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.6 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H332-H335
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Packing Group
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Precautionary statements
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P261-P280-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number