| CAS Number | 477860-08-5 |
| Catalog Number | AG00IWKB(AGN-PC-0WAR1F) |
| Chemical Name | 1-[2-(4-Bromophenyl)ethynyl]-2-fluoro-4-pentylbenzene |
| IUPAC Name | 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-pentylbenzene |
| InChI | InChI=1S/C19H18BrF/c1-2-3-4-5-16-7-11-17(19(21)14-16)10-6-15-8-12-18(20)13-9-15/h7-9,11-14H,2-5H2,1H3 |
| InChI Key | YWEGPLCMHABFLH-UHFFFAOYSA-N |
| MDL Number | MFCD01814868 |
| Molecular Formula | C19H18BrF |
| Molecular Weight | 345.2486 |
| SMILES | [Br]C2(=CC=C(C#CC1(=C(F)C=C(CCCCC)C=C1))C=C2) |
| Synonyms | 1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-pentylbenzene,
477860-08-5,
AC1N60TU,
KS-00001SXZ,
ZINC49772164,
AKOS005080895,
MCULE-3326930793,
12N-178,
CID4252544,
1-[2-(4-bromophenyl)ethynyl]-2-fluoro-4-pentyl-benzene,
|
| Complexity | 358 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 344.058g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 345.255g/mol |
| Monoisotopic Mass | 344.058g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 0A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 7.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number