| CAS Number | 134880-32-3 |
| Catalog Number | AG00IPAC(AGN-PC-0O1716) |
| Chemical Name | 4-[4-(3-Bromopropoxy)phenyl]benzonitrile |
| IUPAC Name | 4-[4-(3-bromopropoxy)phenyl]benzonitrile |
| InChI | InChI=1S/C16H14BrNO/c17-10-1-11-19-16-8-6-15(7-9-16)14-4-2-13(12-18)3-5-14/h2-9H,1,10-11H2 |
| InChI Key | DDXODHKNCTZEAZ-UHFFFAOYSA-N |
| MDL Number | MFCD29042413 |
| Molecular Formula | C16H14BrNO |
| Molecular Weight | 316.1925 |
| SMILES | [Br]CCCOC2(=CC=C(C1(=CC=C(C#N)C=C1))C=C2) |
| Synonyms | 4-[4-(3-bromopropoxy)phenyl]benzonitrile,
134880-32-3,
4'-(3-bromopropoxy)-[1,1'-biphenyl]-4-carbonitrile,
SCHEMBL15810293,
KS-00001RHS,
AKOS025395316,
ZINC219677368,
4'-(3-Bromopropoxy)biphenyl-4-carbonitrile,
10Z-0248,
|
| Complexity | 295 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 315.026g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 316.198g/mol |
| Monoisotopic Mass | 315.026g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
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Certificate of Analysis
Lot Number