| CAS Number | 886363-13-9 |
| Catalog Number | AG004A26(AGN-PC-05W3OC) |
| Chemical Name | (3'-Acetyl-biphenyl-3-yl)-acetic acid |
| IUPAC Name | 2-[3-(3-acetylphenyl)phenyl]acetic acid |
| InChI | InChI=1S/C16H14O3/c1-11(17)13-5-3-7-15(10-13)14-6-2-4-12(8-14)9-16(18)19/h2-8,10H,9H2,1H3,(H,18,19) |
| InChI Key | XHXUYPFXMBYHNO-UHFFFAOYSA-N |
| MDL Number | MFCD03839960 |
| Molecular Formula | C16H14O3 |
| Molecular Weight | 254.2806 |
| SMILES | O=C(C)C1C=CC=C(C=1)C1C=CC=C(CC(O)=O)C=1 |
| Synonyms | 886363-13-9,
3-biphenyl-3'-acetyl-acetic acid,
(3'-acetyl-biphenyl-3-yl)-acetic acid,
[1,1'-Biphenyl]-3-aceticacid, 3'-acetyl-,
2-(3'-Acetyl-[1,1'-biphenyl]-3-yl)acetic acid,
3-Biphenyl-3'-acetyl-aceticacid,
3-Biphenyl-3'-acetylacetic acid,
SCHEMBL13802500,
CTK3E6962,
DTXSID50654118,
3'-acetyl-biphenyl-3-acetic acid,
ZINC2513021,
MFCD03839960,
(3'-acetyl-biphenyl-3-yl)acetic acid,
(3'-Acetyl[1,1'-biphenyl]-3-yl)acetic acid,
X-1589,
A12793,
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| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 254.094g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 254.285g/mol |
| Monoisotopic Mass | 254.094g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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