| CAS Number | 1187385-73-4 |
| Catalog Number | AG003K56(AGN-PC-0WD2E6) |
| Chemical Name | 4-(5-Chloro-2-methylphenyl)-2-methylbut-3-YN-2-OL |
| IUPAC Name | 4-(5-chloro-2-methylphenyl)-2-methylbut-3-yn-2-ol |
| InChI | InChI=1S/C12H13ClO/c1-9-4-5-11(13)8-10(9)6-7-12(2,3)14/h4-5,8,14H,1-3H3 |
| InChI Key | KLSFKKMBWWUESP-UHFFFAOYSA-N |
| MDL Number | MFCD12913966 |
| Molecular Formula | C12H13ClO |
| Molecular Weight | 208.6840 |
| SMILES | C(C1=CC(=CC=C1C)Cl)#CC(C)(C)O |
| Synonyms | 4-(5-CHLORO-2-METHYLPHENYL)-2-METHYLBUT-3-YN-2-OL,
1187385-73-4,
CTK8A9386,
DTXSID80675396,
ANW-17174,
MFCD12913966,
ZINC38537915,
FCH1378458,
AJ-96272,
AX8255833,
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| Complexity | 258 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 208.065g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 208.685g/mol |
| Monoisotopic Mass | 208.065g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 20.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
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Certificate of Analysis
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