| CAS Number | 18520-63-3 |
| Catalog Number | AG01CBKV(AGN-PC-01VRVY) |
| Chemical Name | 1,4-Benzenedicarboxylic acid, mono(phenylmethyl) ester |
| IUPAC Name | 4-phenylmethoxycarbonylbenzoic acid |
| InChI | InChI=1S/C15H12O4/c16-14(17)12-6-8-13(9-7-12)15(18)19-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17) |
| InChI Key | RGRIMQYNCUGNDQ-UHFFFAOYSA-N |
| MDL Number | MFCD01464148 |
| Molecular Formula | C15H12O4 |
| Molecular Weight | 256.2534 |
| SMILES | O=C(O)C1=CC=C(C(OCC2=CC=CC=C2)=O)C=C1 |
| Synonyms | 4-((benzyloxy)carbonyl)benzoic acid,
18520-63-3,
4-benzyloxycarbonylbenzoic acid,
SCHEMBL419555,
4-[benzyloxycarbonyl]benzoic acid,
RGRIMQYNCUGNDQ-UHFFFAOYSA-N,
ZINC5683235,
AKOS024390512,
MCULE-9508284420,
FT-0767098,
ST51045759,
4-phenylmethoxycarbonylbenzoic Acid,
CID10587157,
|
| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 256.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 256.257g/mol |
| Monoisotopic Mass | 256.074g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number