3-Methyl-4-(4-trifluoromethoxyphenyl)benzoic acid - CAS 1261560-31-9
Catalog: |
BB076164 |
Product Name: |
3-Methyl-4-(4-trifluoromethoxyphenyl)benzoic acid |
CAS: |
1261560-31-9 |
Synonyms: |
3-METHYL-4-(4-TRIFLUOROMETHOXYPHENYL)BENZOIC ACID; 3-methyl-4-[4-(trifluoromethoxy)phenyl]benzoic acid |
IUPAC Name: | 3-methyl-4-[4-(trifluoromethoxy)phenyl]benzoic acid |
Description: | 3-Methyl-4-(4-trifluoromethoxyphenyl)benzoic acid |
Molecular Weight: | 296.24 |
Molecular Formula: | C15H11F3O3 |
Canonical SMILES: | CC1=C(C=CC(=C1)C(=O)O)C2=CC=C(C=C2)OC(F)(F)F |
InChI: | InChI=1S/C15H11F3O3/c1-9-8-11(14(19)20)4-7-13(9)10-2-5-12(6-3-10)21-15(16,17)18/h2-8H,1H3,(H,19,20) |
InChI Key: | CCLFYAGZIUYKHS-UHFFFAOYSA-N |
Complexity: | 362 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 296.06602869 |
Formal Charge: | 0 |
Heavy Atom Count: | 21 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 296.06602869 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 46.5Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.6 |
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