| CAS Number | 1666113-04-7 |
| Catalog Number | AG001WUT(AGN-PC-0WANHD) |
| Chemical Name | Pyrrolidine-2-carbonitrile 4-methylbenzenesulfonate |
| IUPAC Name | 4-methylbenzenesulfonic acid;pyrrolidine-2-carbonitrile |
| InChI | InChI=1S/C7H8O3S.C5H8N2/c1-6-2-4-7(5-3-6)11(8,9)10;6-4-5-2-1-3-7-5/h2-5H,1H3,(H,8,9,10);5,7H,1-3H2 |
| InChI Key | ZILVRYHBTINJDJ-UHFFFAOYSA-N |
| MDL Number | MFCD28400995 |
| Molecular Formula | C12H16N2O3S |
| Molecular Weight | 268.3320 |
| SMILES | N#CC1NCCC1.O=S(C2=CC=C(C)C=C2)(O)=O |
| Synonyms | Pyrrolidine-2-carbonitrile 4-methylbenzenesulfonate,
1666113-04-7,
AK164877,
SCHEMBL15129787,
KS-00000ST5,
MFCD28400995,
AKOS025146477,
DS-8828,
ST24049095,
2-Pyrrolidinecarbonitrile, compd. with 4-methylbenzenesulfonate (1:1),
ZILVRYHBTINJDJ-UHFFFAOYSA-N,
|
| Complexity | 306 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 268.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 268.331g/mol |
| Monoisotopic Mass | 268.088g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 98.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302+H312+H332-H315-H319-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