4-(Trifluoromethyl)benzoic Acid-13C6
Catalog: |
BB057114 |
Product Name: |
4-(Trifluoromethyl)benzoic Acid-13C6 |
Synonyms: |
α,α,α-Trifluoro-p-toluic Acid-13C6; 4-Carboxybenzotrifluoride-13C6 |
IUPAC Name: | 4-(trifluoromethyl)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid |
Description: | 4-(Trifluoromethyl)benzoic Acid-13C6 is a useful synthetic intermediate. |
Molecular Weight: | 196.08 |
Molecular Formula: | C213C6H5F3O2 |
Canonical SMILES: | C1=CC(=CC=C1C(=O)O)C(F)(F)F |
InChI: | InChI=1S/C8H5F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)/i1+1,2+1,3+1,4+1,5+1,6+1 |
InChI Key: | SWKPKONEIZGROQ-IDEBNGHGSA-N |
Complexity: | 192 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.0442929 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 6 |
Monoisotopic Mass: | 196.0442929 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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