| CAS Number | 1000705-54-3 |
| Catalog Number | AG019EZ1(AGN-PC-0WO76M) |
| Chemical Name | 4-(3-bromophenyl)oxane-4-carbonitrile |
| IUPAC Name | 4-(4-bromophenyl)oxane-4-carbonitrile |
| InChI | InChI=1S/C12H12BrNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-8H2 |
| InChI Key | JZDNPILAONHWIH-UHFFFAOYSA-N |
| MDL Number | MFCD10690833 |
| Molecular Formula | C12H12BrNO |
| Molecular Weight | 266.1338 |
| SMILES | BrC1=CC=C(C2(C#N)CCOCC2)C=C1 |
| Synonyms | 4-(4-bromophenyl)oxane-4-carbonitrile,
1000705-54-3,
4-(4-bromophenyl)tetrahydro-2h-pyran-4-carbonitrile,
EN300-63974,
AC1Q24OJ,
SCHEMBL3237390,
JZDNPILAONHWIH-UHFFFAOYSA-N,
MFCD10690833,
ZINC34940469,
AKOS005201755,
MCULE-1396512408,
NE45577,
AS-39600,
CS-0037588,
FT-0752132,
4-(4-bromophenyl)tetrahydropyran-4-carbonitrile,
2H-Pyran-4-carbonitrile, 4-(4-bromophenyl)tetrahydro-,
4-(3-bromophenyl)oxane-4-carbonitrile,
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| Complexity | 256 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 265.01g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 266.138g/mol |
| Monoisotopic Mass | 265.01g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 33A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number