| CAS Number | 442562-80-3 |
| Catalog Number | AG003HZE(AGN-PC-0RSF3Z) |
| Chemical Name | 3-(1H-Indol-4-yl)benzoic acid |
| IUPAC Name | 3-(1H-indol-4-yl)benzoic acid |
| InChI | InChI=1S/C15H11NO2/c17-15(18)11-4-1-3-10(9-11)12-5-2-6-14-13(12)7-8-16-14/h1-9,16H,(H,17,18) |
| InChI Key | JIDDTZCMXFNWAB-UHFFFAOYSA-N |
| MDL Number | MFCD13177530 |
| Molecular Formula | C15H11NO2 |
| Molecular Weight | 237.2533 |
| SMILES | OC(=O)c1cccc(c1)c1cccc2c1cc[nH]2 |
| Synonyms | 3-(1H-Indol-4-yl)benzoic acid,
442562-80-3,
SCHEMBL6319628,
CTK4I8050,
DTXSID40626480,
JIDDTZCMXFNWAB-UHFFFAOYSA-N,
3-(1H-indol-4-yl)-benzoic acid,
ANW-30076,
Benzoic acid,3-(1H-indol-4-yl)-,
MFCD13177530,
ZINC54965438,
AKOS015854413,
AJ-112548,
TR-017052,
I14-4942,
3- benzoicacid,
3-(1H-Indol-4-yl)benzoicacid,
|
| Complexity | 318 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.258g/mol |
| Monoisotopic Mass | 237.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 53.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number