| CAS Number | 886569-97-7 |
| Catalog Number | AG00IFB7(AGN-PC-07ZAUU) |
| Chemical Name | 3-(4-Fluoro-Benzyl)-Benzoic Acid |
| IUPAC Name | 3-[(4-fluorophenyl)methyl]benzoic acid |
| InChI | InChI=1S/C14H11FO2/c15-13-6-4-10(5-7-13)8-11-2-1-3-12(9-11)14(16)17/h1-7,9H,8H2,(H,16,17) |
| InChI Key | IQZZTFXFBHYWOL-UHFFFAOYSA-N |
| MDL Number | MFCD23378462 |
| Molecular Formula | C14H11FO2 |
| Molecular Weight | 230.2343 |
| SMILES | OC(=O)C1=CC(CC2=CC=C(F)C=C2)=CC=C1 |
| Synonyms | 3-(4-Fluoro-benzyl)-benzoic acid,
3-(4-fluorobenzyl)benzoic acid,
886569-97-7,
CHEMBL1079011,
MFCD23378462,
ZINC49014381,
AM805753,
AS-39816,
Benzoic acid, 3-[(4-fluorophenyl)methyl]-,
CS-0037500,
3-[(4-fluorophenyl)methyl]benzoic acid,
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| Complexity | 259 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 230.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 230.238g/mol |
| Monoisotopic Mass | 230.074g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4 |
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Certificate of Analysis
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