| CAS Number | 1339953-58-0 |
| Catalog Number | AG003ABJ(AGN-PC-0WBSSE) |
| Chemical Name | 6-Oxa-3-azabicyclo[3.1.1]heptane 4-methylbenzenesulfonate |
| IUPAC Name | 4-methylbenzenesulfonic acid;6-oxa-3-azabicyclo[3.1.1]heptane |
| InChI | InChI=1S/C7H8O3S.C5H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-4-2-6-3-5(1)7-4/h2-5H,1H3,(H,8,9,10);4-6H,1-3H2 |
| InChI Key | GQPGLNRUOSQXDM-UHFFFAOYSA-N |
| MDL Number | MFCD27665413 |
| Molecular Formula | C12H17NO4S |
| Molecular Weight | 271.3327 |
| SMILES | O=S(C1=CC=C(C)C=C1)(O)=O.C2(C3)CNCC3O2 |
| Synonyms | 1339953-58-0,
6-oxa-3-azabicyclo[3.1.1]heptane tosylate,
6-Oxa-3-azabicyclo[3.1.1]heptane 4-methylbenzenesulfonate,
6-Oxa-3-aza-bicyclo[3.1.1]heptane tosylate,
SCHEMBL20476016,
CS-D0217,
MFCD27665413,
AKOS022185866,
KS-000007T6,
AK139142,
AS-42915,
OR312088,
SC-84178,
AX8260835,
F8888-8743,
4-methylbenzene-1-sulfonic acid; 6-oxa-3-azabicyclo[3.1.1]heptane,
1-2 weeks,
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| Complexity | 283 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 271.088g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 271.331g/mol |
| Monoisotopic Mass | 271.088g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 84A^2 |
| Undefined Atom Stereocenter Count | 2 |
| 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-H315-H319-H332-H335
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Packing Group
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Precautionary statements
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P280-P305+P351+P338-P310
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UN Code
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Certificate of Analysis
Lot Number