| CAS Number | 1236196-77-2 |
| Catalog Number | AG009FCD(AGN-PC-0WBNOK) |
| Chemical Name | 4-(4-(prop-2-ynyloxy)benzoyl)benzoic acid |
| IUPAC Name | 4-(4-prop-2-ynoxybenzoyl)benzoic acid |
| InChI | InChI=1S/C17H12O4/c1-2-11-21-15-9-7-13(8-10-15)16(18)12-3-5-14(6-4-12)17(19)20/h1,3-10H,11H2,(H,19,20) |
| InChI Key | URDMKFAPEKSQDV-UHFFFAOYSA-N |
| MDL Number | MFCD21648478 |
| Molecular Formula | C17H12O4 |
| Molecular Weight | 280.2748 |
| SMILES | O=C(C1=CC=C(C(O)=O)C=C1)C2=CC=C(OCC#C)C=C2 |
| Synonyms | 4-(4-(prop-2-ynyloxy)benzoyl)benzoic acid,
1236196-77-2,
4-(4-(prop-2-yn-1-yloxy)benzoyl)benzoic acid,
SCHEMBL16701110,
URDMKFAPEKSQDV-UHFFFAOYSA-N,
ZINC198567729,
DA-17744,
FT-0723535,
4-(4-(Prop-2-yn-1-yloxy)benzoyl)benzoic acid, >=95%,
|
| Complexity | 417 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 280.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 21 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 280.279g/mol |
| Monoisotopic Mass | 280.074g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number