| CAS Number | 1408076-23-2 |
| Catalog Number | AG001CUI(AGN-PC-0WCL7B) |
| Chemical Name | 3-Azetidinol, 3-ethynyl-, 2,2,2-trifluoroacetate (1:1) |
| IUPAC Name | 3-ethynylazetidin-3-ol;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C5H7NO.C2HF3O2/c1-2-5(7)3-6-4-5;3-2(4,5)1(6)7/h1,6-7H,3-4H2;(H,6,7) |
| InChI Key | PBJDPHQBGYPGRR-UHFFFAOYSA-N |
| MDL Number | MFCD23106001 |
| Molecular Formula | C7H8F3NO3 |
| Molecular Weight | 211.1385 |
| SMILES | OC1(C#C)CNC1.OC(C(F)(F)F)=O |
| Synonyms | 1408076-23-2,
3-Ethynyl-3-hydroxyazetidine trifluoroacetate,
3-ethynylazetidin-3-ol; trifluoroacetic acid,
3-ethynylazetidin-3-ol 2,2,2-trifluoroacetate,
3-Ethynylazetidin-3-ol TFA,
MFCD23106001,
AKOS030234027,
PB35485,
SB20697,
KS-000007I0,
AS-51792,
3-Ethynyl-3-hydroxyazetidinetrifluoroacetate,
CS-0051376,
Q-2520,
3-Azetidinol, 3-ethynyl-, 2,2,2-trifluoroacetate (1:1),
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| Complexity | 201 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 2 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 211.046g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 211.14g/mol |
| Monoisotopic Mass | 211.046g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 69.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number