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

Technical Data

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:	82.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1