| CAS Number | 812642-63-0 |
| Catalog Number | AG008KMT(AGN-PC-0WB4L1) |
| Chemical Name | 3-Iodo-4-(prop-2-yn-1-yloxy)benzaldehyde |
| IUPAC Name | 3-iodo-4-prop-2-ynoxybenzaldehyde |
| InChI | InChI=1S/C10H7IO2/c1-2-5-13-10-4-3-8(7-12)6-9(10)11/h1,3-4,6-7H,5H2 |
| InChI Key | PCJAUPFGYNVSGX-UHFFFAOYSA-N |
| MDL Number | MFCD02629445 |
| Molecular Formula | C10H7IO2 |
| Molecular Weight | 286.0659 |
| SMILES | C(COC1=CC=C(C=C1I)C=O)#C |
| Synonyms | 3-iodo-4-(prop-2-yn-1-yloxy)benzaldehyde,
812642-63-0,
AC1MQ0GA,
CTK5E8647,
DTXSID50392321,
CHEMBRDG-BB 6504960,
3-iodo-4-prop-2-ynoxybenzaldehyde,
ZINC2597449,
ZX-CM016737,
FCH933481,
MFCD02629445,
STL381927,
AKOS002341022,
MCULE-2055786496,
AJ-43734,
3-Iodo-4-(2-propyn-1-yloxy)benzaldehyde,
W-9526,
3-iodo-4-prop-2-ynoxy-benzaldehyde,
CID3419357,
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| Complexity | 218 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.949g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 286.068g/mol |
| Monoisotopic Mass | 285.949g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number