| CAS Number | 1261912-55-3 |
| Catalog Number | AG000S54(AGN-PC-0WA79V) |
| Chemical Name | 3-(3-Benzyloxyphenyl)-5-nitrobenzoic acid |
| IUPAC Name | 3-nitro-5-(3-phenylmethoxyphenyl)benzoic acid |
| InChI | InChI=1S/C20H15NO5/c22-20(23)17-9-16(10-18(11-17)21(24)25)15-7-4-8-19(12-15)26-13-14-5-2-1-3-6-14/h1-12H,13H2,(H,22,23) |
| InChI Key | VBYSQNKCQOGZNO-UHFFFAOYSA-N |
| MDL Number | MFCD18322886 |
| Molecular Formula | C20H15NO5 |
| Molecular Weight | 349.3368 |
| SMILES | OC(=O)c1cc(cc(c1)[N+](=O)[O-])c1cccc(c1)OCc1ccccc1 |
| Synonyms | 3-(3-BENZYLOXYPHENYL)-5-NITROBENZOIC ACID,
1261912-55-3,
C20H15NO5,
ACMC-209b4i,
CTK8A9710,
DTXSID80692240,
ANW-18688,
MFCD18322886,
ZINC85476737,
TC-107433,
Z9131,
K-2447,
3'-(Benzyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid,
[1,1'-Biphenyl]-3-carboxylic acid, 5-nitro-3'-(phenylmethoxy)-,
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| Complexity | 485 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 349.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 26 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 349.342g/mol |
| Monoisotopic Mass | 349.095g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number