trans-3-(2-Thenoyl)acrylic Acid - CAS 71150-02-2
Catalog: |
BB057435 |
Product Name: |
trans-3-(2-Thenoyl)acrylic Acid |
CAS: |
71150-02-2 |
Synonyms: |
(2E)-4-Oxo-4-(2-thienyl)-2-butenoic Acid;(E)-4-Oxo-4-(2-thienyl)-2-butenoic Acid; (E)-4-Oxo-4-(thiophen-2-yl)but-2-enoic Acid |
IUPAC Name: | (E)-4-oxo-4-thiophen-2-ylbut-2-enoic acid |
Description: | trans-3-(2-Thenoyl)acrylic Acid is a reagent used to synthesize thiophene containing Pechmann dyes. trans-3-(2-Thenoyl)acrylic Acid is also a β-aroyl-acrylic acid with possible antibacterial activity. |
Molecular Weight: | 182.2 |
Molecular Formula: | C8H6O3S |
Canonical SMILES: | C1=CSC(=C1)C(=O)C=CC(=O)O |
InChI: | InChI=1S/C8H6O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-5H,(H,10,11)/b4-3+ |
InChI Key: | FTZYPJRMSXWPEO-ONEGZZNKSA-N |
References: | Kantchev, E., et al. Chem. Eur. J., 18, 695 (2012); Norsten, T., et al. Org. Lett., 12, 4816 (2010); Cramer, B., et al. J. Amer. Pharma. Assoc. Sci. Edition, 37, 439 (1948). |
Complexity: | 222 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 1 |
Exact Mass: | 182.00376522 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 182.00376522 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 82.6Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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