| CAS Number | 503859-41-4 |
| Catalog Number | AG00I91M(AGN-PC-0WOILN) |
| Chemical Name | 4-(4-Cyanophenyl)-3-methylbenzoic acid |
| IUPAC Name | 4-(4-cyanophenyl)-3-methylbenzoic acid |
| InChI | InChI=1S/C15H11NO2/c1-10-8-13(15(17)18)6-7-14(10)12-4-2-11(9-16)3-5-12/h2-8H,1H3,(H,17,18) |
| InChI Key | VTBUPMFVBWRALW-UHFFFAOYSA-N |
| MDL Number | MFCD18319142 |
| Molecular Formula | C15H11NO2 |
| Molecular Weight | 237.2533 |
| SMILES | N#Cc1ccc(cc1)c1ccc(cc1C)C(=O)O |
| Synonyms | 4-(4-CYANOPHENYL)-3-METHYLBENZOIC ACID,
503859-41-4,
SCHEMBL6644495,
DTXSID90627361,
VTBUPMFVBWRALW-UHFFFAOYSA-N,
MFCD18319142,
ZINC65349653,
4'-cyano-2-methyl-1,1'-biphenyl-4-carboxylic acid,
4'-Cyano-2-methyl[1,1'-biphenyl]-4-carboxylic acid,
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| Complexity | 349 |
| 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 | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.258g/mol |
| Monoisotopic Mass | 237.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61.1A^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