| CAS Number | 76347-62-1 |
| Catalog Number | AG003K2L(AGN-PC-0LFITT) |
| Chemical Name | 4-(4-Bromophenyl)-2-methylbut-3-yn-2-ol |
| IUPAC Name | 4-(4-bromophenyl)-2-methylbut-3-yn-2-ol |
| InChI | InChI=1S/C11H11BrO/c1-11(2,13)8-7-9-3-5-10(12)6-4-9/h3-6,13H,1-2H3 |
| InChI Key | PYMSTKBGLPACHI-UHFFFAOYSA-N |
| MDL Number | MFCD00168840 |
| Molecular Formula | C11H11BrO |
| Molecular Weight | 239.1084 |
| SMILES | CC(O)(C)C#CC1=CC=C(Br)C=C1 |
| Synonyms | 4-(4-bromophenyl)-2-methylbut-3-yn-2-ol,
76347-62-1,
4-(3-hydroxy-3,3-dimethyl-1-propynyl)-1-bromobenzene,
4-(4-bromophenyl}-2-methylbut-3-yn-2-ol,
AC1NFWWH,
SCHEMBL8620900,
CTK8B2292,
DTXSID30405605,
PYMSTKBGLPACHI-UHFFFAOYSA-N,
ZINC3101836,
ANW-36780,
KM1756,
MFCD00168840,
AKOS004118043,
MCULE-3198505374,
AJ-44464,
2-Methyl-4-(4-bromophenyl)-3-butyne-2-ol,
ST51001947,
CID4690548,
4-(4-bromophenyl)-2-methyl-but-3-yn-2-ol,
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| Complexity | 225 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.999g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.112g/mol |
| Monoisotopic Mass | 237.999g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 20.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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