| CAS Number | 1823244-05-8 |
| Catalog Number | AG00IMPU |
| Chemical Name | 4-(2-Formylfuran-3-YL)benzoic acid |
| IUPAC Name | 4-(2-formylfuran-3-yl)benzoic acid |
| InChI | InChI=1S/C12H8O4/c13-7-11-10(5-6-16-11)8-1-3-9(4-2-8)12(14)15/h1-7H,(H,14,15) |
| InChI Key | FFRLLLWITZHGDQ-UHFFFAOYSA-N |
| MDL Number | MFCD18975074 |
| Molecular Formula | C12H8O4 |
| Molecular Weight | 216.1895 |
| SMILES | O=C(O)C1=CC=C(C2=C(C=O)OC=C2)C=C1 |
| Synonyms | 4-(2-FORMYLFURAN-3-YL)BENZOIC ACID,
1823244-05-8,
CTK5B0459,
DTXSID90693001,
ZINC95935403,
AKOS030239293,
597565-49-6,
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| Complexity | 268 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 216.042g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 216.192g/mol |
| Monoisotopic Mass | 216.042g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 67.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
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