3-Bromo-4-cyanobenzoic Acid - CAS 58123-69-6
Catalog: |
BB029940 |
Product Name: |
3-Bromo-4-cyanobenzoic Acid |
CAS: |
58123-69-6 |
Synonyms: |
3-bromo-4-cyanobenzoic acid; 3-bromo-4-cyanobenzoic acid |
IUPAC Name: | 3-bromo-4-cyanobenzoic acid |
Description: | 3-Bromo-4-cyanobenzoic Acid (CAS# 58123-69-6) is a useful research chemical. |
Molecular Weight: | 226.03 |
Molecular Formula: | C8H4BrNO2 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)Br)C#N |
InChI: | InChI=1S/C8H4BrNO2/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3H,(H,11,12) |
InChI Key: | WAFUFPLTXVDCNT-UHFFFAOYSA-N |
LogP: | 2.01898 |
Publication Number | Title | Priority Date |
AU-2015358561-A1 | Sulfide alkyl and pyridyl reverse sulfonamide compounds for HBV treatment | 20141202 |
CA-2969557-A1 | Sulfide alkyl and pyridyl reverse sulfonamide compounds for hbv treatment | 20141202 |
EP-3227262-A1 | Sulfide alkyl and pyridyl reverse sulfonamide compounds for hbv treatment | 20141202 |
EP-3227262-B1 | Sulfide alkyl and pyridyl reverse sulfonamide compounds for hbv treatment | 20141202 |
JP-2018504373-A | Sulfide alkyl and pyridyl reverse sulfonamide compounds for the treatment of HBV | 20141202 |
Complexity: | 233 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 224.94254 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 224.94254 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 61.1 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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