3-(3,4-Methylenedioxyphenyl)-5-trifluoromethylbenzoic acid - CAS 1261931-67-2
Catalog: |
BB059737 |
Product Name: |
3-(3,4-Methylenedioxyphenyl)-5-trifluoromethylbenzoic acid |
CAS: |
1261931-67-2 |
Synonyms: |
3-(3,4-Methylenedioxyphenyl)-5-trifluoromethylbenzoic acid; 3-(Benzo[d][1,3]dioxol-5-yl)-5-(trifluoromethyl)benzoic acid; 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzoic acid; 3-(Benzo[d][1,3]dioxol-5-yl)-5-(trifluoromethyl)benzoicacid |
IUPAC Name: | 3-(1,3-benzodioxol-5-yl)-5-(trifluoromethyl)benzoic acid |
Description: | 3-(3,4-Methylenedioxyphenyl)-5-trifluoromethylbenzoic acid |
Molecular Weight: | 310.23 |
Molecular Formula: | C15H9F3O4 |
Canonical SMILES: | C1OC2=C(O1)C=C(C=C2)C3=CC(=CC(=C3)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C15H9F3O4/c16-15(17,18)11-4-9(3-10(5-11)14(19)20)8-1-2-12-13(6-8)22-7-21-12/h1-6H,7H2,(H,19,20) |
InChI Key: | USTWZWRWUYKZEF-UHFFFAOYSA-N |
Complexity: | 426 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 310.04529325 |
Formal Charge: | 0 |
Heavy Atom Count: | 22 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 310.04529325 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.8 |
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