| CAS Number | 161891-31-2 |
| Catalog Number | AG001VYP(AGN-PC-0O4MFS) |
| Chemical Name | (2E)-3-(4-Bromophenyl)-3-chloroacrylaldehyde |
| IUPAC Name | (E)-3-(4-bromophenyl)-3-chloroprop-2-enal |
| InChI | InChI=1S/C9H6BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-6H/b9-5+ |
| InChI Key | BMEIVZSKOZFHRN-WEVVVXLNSA-N |
| MDL Number | MFCD01736608 |
| Molecular Formula | C9H6BrClO |
| Molecular Weight | 245.5003 |
| SMILES | C(/Cl)(C1=CC=C(C=C1)Br)=CC=O |
| Synonyms | 161891-31-2,
(2E)-3-(4-BROMOPHENYL)-3-CHLOROACRYLALDEHYDE,
CHEMBRDG-BB 4300139,
(E)-3-(4-Bromophenyl)-3-chloroacrylaldehyde,
SCHEMBL2559233,
ZX-CM014757,
ZINC19093564,
AKOS006341651,
W-8603,
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| Complexity | 183 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 243.92906g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 245.5g/mol |
| Monoisotopic Mass | 243.92906g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 17.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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